2-amino-3-[(2-amino-4-sulfobutyl)disulfanyl]propanoic acid

C7H16N2O5S3 — CID 175609780

IUPAC2-amino-3-[(2-amino-4-sulfobutyl)disulfanyl]propanoic acid
SMILESNC(CCS(=O)(=O)O)CSSCC(N)C(=O)O
InChIInChI=1S/C7H16N2O5S3/c8-5(1-2-17(12,13)14)3-15-16-4-6(9)7(10)11/h5-6H,1-4,8-9H2,(H,10,11)(H,12,13,14)
InChIKeyLRRMHBGMASTARV-UHFFFAOYSA-N
MW304.42 g/mol
LogP-0.62
Rot. Bonds9

About 2-amino-3-[(2-amino-4-sulfobutyl)disulfanyl]propanoic acid

2-amino-3-[(2-amino-4-sulfobutyl)disulfanyl]propanoic acid (PubChem CID 175609780) has the molecular formula C7H16N2O5S3 and a molecular weight of 304.42 g/mol. Its IUPAC name is 2-amino-3-[(2-amino-4-sulfobutyl)disulfanyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[(2-amino-4-sulfobutyl)disulfanyl]propanoic acid
PubChem CID175609780
Molecular FormulaC7H16N2O5S3
Molecular Weight304.42 g/mol
Exact Mass304.02
IUPAC Name2-amino-3-[(2-amino-4-sulfobutyl)disulfanyl]propanoic acid
SMILESNC(CCS(=O)(=O)O)CSSCC(N)C(=O)O
InChIInChI=1S/C7H16N2O5S3/c8-5(1-2-17(12,13)14)3-15-16-4-6(9)7(10)11/h5-6H,1-4,8-9H2,(H,10,11)(H,12,13,14)
InChIKeyLRRMHBGMASTARV-UHFFFAOYSA-N
XLogP-0.62
TPSA143.71 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 5-0.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-amino-3-[(2-amino-4-sulfobutyl)disulfanyl]propanoic acid with MolForge

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Related Compounds

(3S)-3-amino-4-[[(2S)-2-amino-4-sulfobutyl]disulfanyl]butane-1-sulfonic acid
CID 24851355
dilithium;2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;hydride
CID 173165305
(2S)-2-amino-3-[[(2S)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;cadmium
CID 167531179
CID 87090924
CID 87090924
(2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;selane
CID 174366423
(2R)-2-amino-3-(2-sulfoethylsulfanyl)propanoic acid
CID 25202009
2-amino-3-(2-sulfoethylsulfanyl)propanoic acid
CID 656459
disodium;(2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;hydride
CID 173044539
2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;hydrate;dihydrochloride
CID 175225773
(2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;hydrate;hydrochloride
CID 57364743
(5S)-5-amino-6-[[(2S)-2-amino-5-carboxyhexyl]disulfanyl]-2-methylhexanoic acid
CID 10428114
bis((2S)-2,6-diaminohexanoic acid);2-(2-sulfoethyldisulfanyl)ethanesulfonic acid
CID 11592269

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(2-amino-4-sulfobutyl)disulfanyl]propanoic acid?
The IUPAC name of 2-amino-3-[(2-amino-4-sulfobutyl)disulfanyl]propanoic acid (CID 175609780) is 2-amino-3-[(2-amino-4-sulfobutyl)disulfanyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[(2-amino-4-sulfobutyl)disulfanyl]propanoic acid?
The canonical SMILES for 2-amino-3-[(2-amino-4-sulfobutyl)disulfanyl]propanoic acid is NC(CCS(=O)(=O)O)CSSCC(N)C(=O)O.
What is the InChIKey of 2-amino-3-[(2-amino-4-sulfobutyl)disulfanyl]propanoic acid?
The InChIKey is LRRMHBGMASTARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2O5S3/c8-5(1-2-17(12,13)14)3-15-16-4-6(9)7(10)11/h5-6H,1-4,8-9H2,(H,10,11)(H,12,13,14).
What are the key properties of 2-amino-3-[(2-amino-4-sulfobutyl)disulfanyl]propanoic acid?
2-amino-3-[(2-amino-4-sulfobutyl)disulfanyl]propanoic acid has a molecular weight of 304.42 g/mol, XLogP of -0.62, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(2-amino-4-sulfobutyl)disulfanyl]propanoic acid is sourced from PubChem (CID 175609780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).