2-amino-3-(carboxymethylsulfanyl)propanoic acid

C5H9NO4S — CID 1080

IUPAC2-amino-3-(carboxymethylsulfanyl)propanoic acid
SMILESNC(CSCC(=O)O)C(=O)O
InChIInChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)
InChIKeyGBFLZEXEOZUWRN-UHFFFAOYSA-N
MW179.20 g/mol
LogP-0.78
Rot. Bonds5

About 2-amino-3-(carboxymethylsulfanyl)propanoic acid

2-amino-3-(carboxymethylsulfanyl)propanoic acid (PubChem CID 1080) has the molecular formula C5H9NO4S and a molecular weight of 179.20 g/mol. Its IUPAC name is 2-amino-3-(carboxymethylsulfanyl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(carboxymethylsulfanyl)propanoic acid
PubChem CID1080
Molecular FormulaC5H9NO4S
Molecular Weight179.20 g/mol
Exact Mass179.03
IUPAC Name2-amino-3-(carboxymethylsulfanyl)propanoic acid
SMILESNC(CSCC(=O)O)C(=O)O
InChIInChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)
InChIKeyGBFLZEXEOZUWRN-UHFFFAOYSA-N
XLogP-0.78
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.20
LogP ≤ 5-0.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(-)-Cystine
CID 67678
L-Methionine
CID 6137
Carbocysteine
CID 193653
L-Ethionine
CID 25674
(+-)-Methionine
CID 876
D-Methionine
CID 84815
2-Azaniumyl-3-((2-Azaniumyl-2-Carboxylatoethyl)Disulfanyl)Propanoate
CID 595
L-Cystathionine
CID 439258
(+)-S-Allylcysteine
CID 9793905
Vitamin U
CID 16217806
Cystathionine
CID 834
(-)-S-Methyl-L-cysteine
CID 24417

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(carboxymethylsulfanyl)propanoic acid?
The IUPAC name of 2-amino-3-(carboxymethylsulfanyl)propanoic acid (CID 1080) is 2-amino-3-(carboxymethylsulfanyl)propanoic acid.
What is the SMILES notation for 2-amino-3-(carboxymethylsulfanyl)propanoic acid?
The canonical SMILES for 2-amino-3-(carboxymethylsulfanyl)propanoic acid is NC(CSCC(=O)O)C(=O)O.
What is the InChIKey of 2-amino-3-(carboxymethylsulfanyl)propanoic acid?
The InChIKey is GBFLZEXEOZUWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10).
What are the key properties of 2-amino-3-(carboxymethylsulfanyl)propanoic acid?
2-amino-3-(carboxymethylsulfanyl)propanoic acid has a molecular weight of 179.20 g/mol, XLogP of -0.78, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(carboxymethylsulfanyl)propanoic acid is sourced from PubChem (CID 1080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).