2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid

C6H12N2O4S2 — CID 595

IUPAC2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid
SMILESNC(CSSCC(N)C(=O)O)C(=O)O
InChIInChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)
InChIKeyLEVWYRKDKASIDU-UHFFFAOYSA-N
MW240.31 g/mol
LogP-0.81
Rot. Bonds7

About 2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid

2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid (PubChem CID 595) has the molecular formula C6H12N2O4S2 and a molecular weight of 240.31 g/mol. Its IUPAC name is 2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid
PubChem CID595
Molecular FormulaC6H12N2O4S2
Molecular Weight240.31 g/mol
Exact Mass240.02
IUPAC Name2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid
SMILESNC(CSSCC(N)C(=O)O)C(=O)O
InChIInChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)
InChIKeyLEVWYRKDKASIDU-UHFFFAOYSA-N
XLogP-0.81
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 5-0.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

L-(+)-Cysteine
CID 5862
(-)-Cystine
CID 67678
L-Cysteinesulfonic acid
CID 115015
L-Homocysteine
CID 91552
Carbocysteine
CID 193653
Cysteine Hydrochloride
CID 60960
D-Cysteine
CID 92851
L-Cystathionine
CID 439258
DL-cysteine
CID 594
(+-)-Homocysteine
CID 778
S-(Carboxymethyl)cysteine
CID 1080
Cystathionine
CID 834

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid?
The IUPAC name of 2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid (CID 595) is 2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid?
The canonical SMILES for 2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid is NC(CSSCC(N)C(=O)O)C(=O)O.
What is the InChIKey of 2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid?
The InChIKey is LEVWYRKDKASIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12).
What are the key properties of 2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid?
2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid has a molecular weight of 240.31 g/mol, XLogP of -0.81, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid is sourced from PubChem (CID 595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).