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CAT: 0926-BE170832-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-BE170832-02Size:50 mg
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CAS Number
1233332-93-8
Synonyms
N-[[3'-[[1- (4-Chloro-3-methylphenyl) -1-methylethyl]amino]-3,5-dimethyl[1,1'-biphenyl]-4-yl]carbonyl]-L-alanine; Ex82
Smiles
C[C@H] (NC (=O) c1c (C) cc (cc1C) c2cccc (NC (C) (C) c3ccc (Cl) c (C) c3) c2) C (=O) O
Molecular Formula
C28H31ClN2O3
Molecular Weight
479.01 g/mol
Controlled
No

Chemical Information

(2S)-2-[[4-[3-[2-(4-chloro-3-methylphenyl)propan-2-ylamino]phenyl]-2,6-dimethylbenzoyl]amino]propanoic acid
CAS Number1233332-93-8
PubChem CID46236262
IUPAC Name(2S)-2-[[4-[3-[2-(4-chloro-3-methylphenyl)propan-2-ylamino]phenyl]-2,6-dimethylbenzoyl]amino]propanoic acid
Molecular FormulaC28H31ClN2O3
Molecular Weight479.0
XLogP6.6
Topological Polar Surface Area78.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Heavy Atom Count34
Formal Charge0
Complexity702
SMILES
CC1=CC(=CC(=C1C(=O)N[C@@H](C)C(=O)O)C)C2=CC(=CC=C2)NC(C)(C)C3=CC(=C(C=C3)Cl)C
InChI
InChI=1S/C28H31ClN2O3/c1-16-14-22(10-11-24(16)29)28(5,6)31-23-9-7-8-20(15-23)21-12-17(2)25(18(3)13-21)26(32)30-19(4)27(33)34/h7-15,19,31H,1-6H3,(H,30,32)(H,33,34)/t19-/m0/s1
InChIKey
CCIFGUCMXJOUDB-IBGZPJMESA-N
Chemical Structure
2D Structure
2D structure of (2S)-2-[[4-[3-[2-(4-chloro-3-methylphenyl)propan-2-ylamino]phenyl]-2,6-dimethylbenzoyl]amino]propanoic acid
CAS: 1233332-93-8
CID: 46236262
Formula: C28H31ClN2O3
MW: 479.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight479.0
XLogP36.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Exact Mass478.2023205
Monoisotopic Mass478.2023205
Topological Polar Surface Area78.4 Ų
Heavy Atom Count34
Formal Charge0
Complexity702
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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