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ZJ 43

CAT: 0024-sc-361420Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-361420Size:1 mg
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CAS Number
723331-20-2

Chemical Information

(2S)-2-(((1S)-1-carboxy-3-methylbutyl)carbamoylamino)pentanedioic acid
CAS Number723331-20-2
PubChem CID11722553
IUPAC Name(2S)-2-[[(1S)-1-carboxy-3-methylbutyl]carbamoylamino]pentanedioic acid
Molecular FormulaC12H20N2O7
Molecular Weight304.30
XLogP0.2
Topological Polar Surface Area153
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count7
Rotatable Bond Count9
Heavy Atom Count21
Formal Charge0
Complexity408
SMILES
CC(C)C[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChI
InChI=1S/C12H20N2O7/c1-6(2)5-8(11(19)20)14-12(21)13-7(10(17)18)3-4-9(15)16/h6-8H,3-5H2,1-2H3,(H,15,16)(H,17,18)(H,19,20)(H2,13,14,21)/t7-,8-/m0/s1
InChIKey
BSGWCSGMXAVYRT-YUMQZZPRSA-N
Chemical Structure
2D Structure
2D structure of (2S)-2-(((1S)-1-carboxy-3-methylbutyl)carbamoylamino)pentanedioic acid
CAS: 723331-20-2
CID: 11722553
Formula: C12H20N2O7
MW: 304.30
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight304.30
XLogP30.2
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count7
Rotatable Bond Count9
Exact Mass304.12705098
Monoisotopic Mass304.12705098
Topological Polar Surface Area153 Ų
Heavy Atom Count21
Formal Charge0
Complexity408
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes