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DL-Homocysteine

CAT: 0926-FH38656-01Size: 0.5 gDry Ice: NoHazardous: No
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CAT#:0926-FH38656-01Size:0.5 g
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CAS Number
454-29-5
Synonyms
2-Amino-4-mercaptobutyric acid
MDL Number
MFCD00004898
Smiles
C (CS) C (C (=O) O) N
Molecular Formula
C4H9NO2S
Molecular Weight
135.19 g/mol
Controlled
No

Chemical Information

(+-)-Homocysteine

Homocysteine is a sulfur-containing amino acid consisting of a glycine core with a 2-mercaptoethyl side-chain. It has a role as a fundamental metabolite. It is a member of homocysteines, a sulfur-containing amino acid and a non-proteinogenic alpha-amino acid. It is a conjugate acid of a homocysteinate. It is a tautomer of a homocysteine zwitterion.

CAS Number454-29-5
PubChem CID778
IUPAC Name2-amino-4-sulfanylbutanoic acid
Molecular FormulaC4H9NO2S
Molecular Weight135.19
XLogP-3.4
Topological Polar Surface Area64.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count8
Formal Charge0
Complexity86
SMILES
C(CS)C(C(=O)O)N
InChI
InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)
InChIKey
FFFHZYDWPBMWHY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of (+-)-Homocysteine
CAS: 454-29-5
CID: 778
Formula: C4H9NO2S
MW: 135.19
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight135.19
XLogP3-3.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass135.03539970
Monoisotopic Mass135.03539970
Topological Polar Surface Area64.3 Ų
Heavy Atom Count8
Formal Charge0
Complexity86.1
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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