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

C11H23N3O6S3 — CID 174858857

IUPAC2-amino-4-[(3-amino-3-carboxypropyl)disulfanyl]butanoic acid;2-amino-3-sulfanylpropanoic acid
SMILESNC(CCSSCCC(N)C(=O)O)C(=O)O.NC(CS)C(=O)O
InChIInChI=1S/C8H16N2O4S2.C3H7NO2S/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14;4-2(1-7)3(5)6/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14);2,7H,1,4H2,(H,5,6)
InChIKeyBFSSALREOQUPNW-UHFFFAOYSA-N
MW389.52 g/mol
LogP-0.70
Rot. Bonds11

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

2-amino-4-[(3-amino-3-carboxypropyl)disulfanyl]butanoic acid;2-amino-3-sulfanylpropanoic acid (PubChem CID 174858857) has the molecular formula C11H23N3O6S3 and a molecular weight of 389.52 g/mol. Its IUPAC name is 2-amino-4-[(3-amino-3-carboxypropyl)disulfanyl]butanoic acid;2-amino-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-amino-4-[(3-amino-3-carboxypropyl)disulfanyl]butanoic acid;2-amino-3-sulfanylpropanoic acid
PubChem CID174858857
Molecular FormulaC11H23N3O6S3
Molecular Weight389.52 g/mol
Exact Mass389.07
IUPAC Name2-amino-4-[(3-amino-3-carboxypropyl)disulfanyl]butanoic acid;2-amino-3-sulfanylpropanoic acid
SMILESNC(CCSSCCC(N)C(=O)O)C(=O)O.NC(CS)C(=O)O
InChIInChI=1S/C8H16N2O4S2.C3H7NO2S/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14;4-2(1-7)3(5)6/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14);2,7H,1,4H2,(H,5,6)
InChIKeyBFSSALREOQUPNW-UHFFFAOYSA-N
XLogP-0.70
TPSA189.96 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.52
LogP ≤ 5-0.70
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-amino-4-[(3-amino-3-carboxypropyl)disulfanyl]butanoic acid;2-amino-3-sulfanylpropanoic acid with MolForge

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Launch Full Analysis

Related Compounds

bis(2-amino-4-methylsulfanylbutanoic acid);2-amino-3-sulfanylpropanoic acid
CID 166790626
(2R)-2-amino-3-sulfanylpropanoic acid;2-amino-3-sulfanylpropanoic acid
CID 87266348
(2S)-2-amino-3-sulfanylpropanoic acid;2-amino-3-sulfanylpropanoic acid
CID 138731668
2-amino-3-sulfanylpropanoic acid
CID 21459566
(2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2R)-2-amino-3-sulfanylpropanoic acid;zinc
CID 173395299
(2S)-2-amino-4-[[(3S)-3-amino-3-carboxypropyl]trisulfanyl]butanoic acid
CID 168727153
CID 87623250
CID 87623250
(2R)-2-amino-3-sulfanylpropanoic acid;iron
CID 87142909
2-amino-3-sulfanylpropanoic acid;molecular oxygen
CID 141222911
2-amino-3-sulfanylpropanoic acid;hydrofluoride
CID 174867150
2-amino-3-sulfanylpropanoic acid chloride
CID 22609099
(2S)-2-amino-3-sulfanylpropanoic acid;2,2-bis(hydroxymethyl)propane-1,3-diol
CID 157271832

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(3-amino-3-carboxypropyl)disulfanyl]butanoic acid;2-amino-3-sulfanylpropanoic acid?
The IUPAC name of 2-amino-4-[(3-amino-3-carboxypropyl)disulfanyl]butanoic acid;2-amino-3-sulfanylpropanoic acid (CID 174858857) is 2-amino-4-[(3-amino-3-carboxypropyl)disulfanyl]butanoic acid;2-amino-3-sulfanylpropanoic acid.
What is the SMILES notation for 2-amino-4-[(3-amino-3-carboxypropyl)disulfanyl]butanoic acid;2-amino-3-sulfanylpropanoic acid?
The canonical SMILES for 2-amino-4-[(3-amino-3-carboxypropyl)disulfanyl]butanoic acid;2-amino-3-sulfanylpropanoic acid is NC(CCSSCCC(N)C(=O)O)C(=O)O.NC(CS)C(=O)O.
What is the InChIKey of 2-amino-4-[(3-amino-3-carboxypropyl)disulfanyl]butanoic acid;2-amino-3-sulfanylpropanoic acid?
The InChIKey is BFSSALREOQUPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O4S2.C3H7NO2S/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14;4-2(1-7)3(5)6/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14);2,7H,1,4H2,(H,5,6).
What are the key properties of 2-amino-4-[(3-amino-3-carboxypropyl)disulfanyl]butanoic acid;2-amino-3-sulfanylpropanoic acid?
2-amino-4-[(3-amino-3-carboxypropyl)disulfanyl]butanoic acid;2-amino-3-sulfanylpropanoic acid has a molecular weight of 389.52 g/mol, XLogP of -0.70, 11 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(3-amino-3-carboxypropyl)disulfanyl]butanoic acid;2-amino-3-sulfanylpropanoic acid is sourced from PubChem (CID 174858857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).