2-amino-4-[(3-amino-3-carboxypropyl)disulfanyl]butanoic acid

C8H16N2O4S2 — CID 10010

IUPAC2-amino-4-[(3-amino-3-carboxypropyl)disulfanyl]butanoic acid
SMILESNC(CCSSCCC(N)C(=O)O)C(=O)O
InChIInChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)
InChIKeyZTVZLYBCZNMWCF-UHFFFAOYSA-N
MW268.36 g/mol
LogP-0.03
Rot. Bonds9

About 2-amino-4-[(3-amino-3-carboxypropyl)disulfanyl]butanoic acid

2-amino-4-[(3-amino-3-carboxypropyl)disulfanyl]butanoic acid (PubChem CID 10010) has the molecular formula C8H16N2O4S2 and a molecular weight of 268.36 g/mol. Its IUPAC name is 2-amino-4-[(3-amino-3-carboxypropyl)disulfanyl]butanoic acid.

Molecular Properties

Compound Name2-amino-4-[(3-amino-3-carboxypropyl)disulfanyl]butanoic acid
PubChem CID10010
Molecular FormulaC8H16N2O4S2
Molecular Weight268.36 g/mol
Exact Mass268.06
IUPAC Name2-amino-4-[(3-amino-3-carboxypropyl)disulfanyl]butanoic acid
SMILESNC(CCSSCCC(N)C(=O)O)C(=O)O
InChIInChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)
InChIKeyZTVZLYBCZNMWCF-UHFFFAOYSA-N
XLogP-0.03
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 5-0.03
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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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(3-amino-3-carboxypropyl)disulfanyl]butanoic acid?
The IUPAC name of 2-amino-4-[(3-amino-3-carboxypropyl)disulfanyl]butanoic acid (CID 10010) is 2-amino-4-[(3-amino-3-carboxypropyl)disulfanyl]butanoic acid.
What is the SMILES notation for 2-amino-4-[(3-amino-3-carboxypropyl)disulfanyl]butanoic acid?
The canonical SMILES for 2-amino-4-[(3-amino-3-carboxypropyl)disulfanyl]butanoic acid is NC(CCSSCCC(N)C(=O)O)C(=O)O.
What is the InChIKey of 2-amino-4-[(3-amino-3-carboxypropyl)disulfanyl]butanoic acid?
The InChIKey is ZTVZLYBCZNMWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14).
What are the key properties of 2-amino-4-[(3-amino-3-carboxypropyl)disulfanyl]butanoic acid?
2-amino-4-[(3-amino-3-carboxypropyl)disulfanyl]butanoic acid has a molecular weight of 268.36 g/mol, XLogP of -0.03, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(3-amino-3-carboxypropyl)disulfanyl]butanoic acid is sourced from PubChem (CID 10010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).