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

C8H16N2O4S3 — CID 168727153

IUPAC(2S)-2-amino-4-[[(3S)-3-amino-3-carboxypropyl]trisulfanyl]butanoic acid
SMILESN[C@@H](CCSSSCC[C@H](N)C(=O)O)C(=O)O
InChIInChI=1S/C8H16N2O4S3/c9-5(7(11)12)1-3-15-17-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)/t5-,6-/m0/s1
InChIKeyKCGJJUWDVYWPRO-WDSKDSINSA-N
MW300.43 g/mol
LogP0.62
Rot. Bonds10

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

(2S)-2-amino-4-[[(3S)-3-amino-3-carboxypropyl]trisulfanyl]butanoic acid (PubChem CID 168727153) has the molecular formula C8H16N2O4S3 and a molecular weight of 300.43 g/mol. Its IUPAC name is (2S)-2-amino-4-[[(3S)-3-amino-3-carboxypropyl]trisulfanyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[[(3S)-3-amino-3-carboxypropyl]trisulfanyl]butanoic acid
PubChem CID168727153
Molecular FormulaC8H16N2O4S3
Molecular Weight300.43 g/mol
Exact Mass300.03
IUPAC Name(2S)-2-amino-4-[[(3S)-3-amino-3-carboxypropyl]trisulfanyl]butanoic acid
SMILESN[C@@H](CCSSSCC[C@H](N)C(=O)O)C(=O)O
InChIInChI=1S/C8H16N2O4S3/c9-5(7(11)12)1-3-15-17-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)/t5-,6-/m0/s1
InChIKeyKCGJJUWDVYWPRO-WDSKDSINSA-N
XLogP0.62
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 50.62
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'}

Analyze (2S)-2-amino-4-[[(3S)-3-amino-3-carboxypropyl]trisulfanyl]butanoic acid with MolForge

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Related Compounds

2-amino-4-[(3-amino-3-carboxypropyl)disulfanyl]butanoic acid;2-amino-3-sulfanylpropanoic acid
CID 174858857
(2S)-2-(15N)azanyl-4-(113C)methylsulfanylbutanoic acid
CID 131708710
(2R)-2-(15N)azanyl-4-methylsulfanylbutanoic acid
CID 150150636
(2S)-2-amino-4-methylsulfanylbutanoic acid
CID 6137
2-amino-4-(113C)methylsulfanylbutanoic acid
CID 15556496
2-amino-4-methylsulfanylbutanoic acid
CID 876
(2S,5S)-2,5-diaminohexanedioic acid
CID 22871875
bis((2S)-2-amino-4-methylsulfanylbutanoic acid);zinc
CID 132989209
(2S)-2-amino-4-methylsulfanylbutanoic acid;molybdenum
CID 174796438
2-amino-4-[3-(3-amino-3-carboxypropyl)sulfanylpropylsulfanyl]butanoic acid
CID 110192936
CID 173007920
CID 173007920
(2S)-2-amino-4-methylsulfanylbutanoic acid;copper
CID 87289409

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[[(3S)-3-amino-3-carboxypropyl]trisulfanyl]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[[(3S)-3-amino-3-carboxypropyl]trisulfanyl]butanoic acid (CID 168727153) is (2S)-2-amino-4-[[(3S)-3-amino-3-carboxypropyl]trisulfanyl]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[[(3S)-3-amino-3-carboxypropyl]trisulfanyl]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[[(3S)-3-amino-3-carboxypropyl]trisulfanyl]butanoic acid is N[C@@H](CCSSSCC[C@H](N)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-[[(3S)-3-amino-3-carboxypropyl]trisulfanyl]butanoic acid?
The InChIKey is KCGJJUWDVYWPRO-WDSKDSINSA-N. The full InChI is InChI=1S/C8H16N2O4S3/c9-5(7(11)12)1-3-15-17-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)/t5-,6-/m0/s1.
What are the key properties of (2S)-2-amino-4-[[(3S)-3-amino-3-carboxypropyl]trisulfanyl]butanoic acid?
(2S)-2-amino-4-[[(3S)-3-amino-3-carboxypropyl]trisulfanyl]butanoic acid has a molecular weight of 300.43 g/mol, XLogP of 0.62, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[[(3S)-3-amino-3-carboxypropyl]trisulfanyl]butanoic acid is sourced from PubChem (CID 168727153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).