(2S)-2-amino-4-[[(3R)-3-amino-3-formyloxypropyl]disulfanyl]butanoic acid

C8H16N2O4S2 — CID 89280651

IUPAC(2S)-2-amino-4-[[(3R)-3-amino-3-formyloxypropyl]disulfanyl]butanoic acid
SMILESN[C@@H](CCSSCC[C@H](N)C(=O)O)OC=O
InChIInChI=1S/C8H16N2O4S2/c9-6(8(12)13)1-3-15-16-4-2-7(10)14-5-11/h5-7H,1-4,9-10H2,(H,12,13)/t6-,7+/m0/s1
InChIKeyZVSWWFPEERWKAM-NKWVEPMBSA-N
MW268.36 g/mol
LogP0.02
Rot. Bonds10

About (2S)-2-amino-4-[[(3R)-3-amino-3-formyloxypropyl]disulfanyl]butanoic acid

(2S)-2-amino-4-[[(3R)-3-amino-3-formyloxypropyl]disulfanyl]butanoic acid (PubChem CID 89280651) has the molecular formula C8H16N2O4S2 and a molecular weight of 268.36 g/mol. Its IUPAC name is (2S)-2-amino-4-[[(3R)-3-amino-3-formyloxypropyl]disulfanyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[[(3R)-3-amino-3-formyloxypropyl]disulfanyl]butanoic acid
PubChem CID89280651
Molecular FormulaC8H16N2O4S2
Molecular Weight268.36 g/mol
Exact Mass268.06
IUPAC Name(2S)-2-amino-4-[[(3R)-3-amino-3-formyloxypropyl]disulfanyl]butanoic acid
SMILESN[C@@H](CCSSCC[C@H](N)C(=O)O)OC=O
InChIInChI=1S/C8H16N2O4S2/c9-6(8(12)13)1-3-15-16-4-2-7(10)14-5-11/h5-7H,1-4,9-10H2,(H,12,13)/t6-,7+/m0/s1
InChIKeyZVSWWFPEERWKAM-NKWVEPMBSA-N
XLogP0.02
TPSA115.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2S)-2-amino-4-[[(3R)-3-amino-3-formyloxypropyl]disulfanyl]butanoic acid with MolForge

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Related Compounds

(2S)-2-amino-4-[[(3S)-3-amino-3-carboxypropyl]trisulfanyl]butanoic acid
CID 168727153
2-amino-4-[(3-amino-3-carboxypropyl)disulfanyl]butanoic acid;2-amino-3-sulfanylpropanoic acid
CID 174858857
(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
(2S)-2-(15N)azanyl-4-(113C)methylsulfanylbutanoic acid
CID 131708710
2-amino-4-methylsulfanylbutanoic acid
CID 876
(2S,5S)-2,5-diaminohexanedioic acid
CID 22871875
(2S)-2-amino-4-formyloxypentanedioic acid
CID 176766675
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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[[(3R)-3-amino-3-formyloxypropyl]disulfanyl]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[[(3R)-3-amino-3-formyloxypropyl]disulfanyl]butanoic acid (CID 89280651) is (2S)-2-amino-4-[[(3R)-3-amino-3-formyloxypropyl]disulfanyl]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[[(3R)-3-amino-3-formyloxypropyl]disulfanyl]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[[(3R)-3-amino-3-formyloxypropyl]disulfanyl]butanoic acid is N[C@@H](CCSSCC[C@H](N)C(=O)O)OC=O.
What is the InChIKey of (2S)-2-amino-4-[[(3R)-3-amino-3-formyloxypropyl]disulfanyl]butanoic acid?
The InChIKey is ZVSWWFPEERWKAM-NKWVEPMBSA-N. The full InChI is InChI=1S/C8H16N2O4S2/c9-6(8(12)13)1-3-15-16-4-2-7(10)14-5-11/h5-7H,1-4,9-10H2,(H,12,13)/t6-,7+/m0/s1.
What are the key properties of (2S)-2-amino-4-[[(3R)-3-amino-3-formyloxypropyl]disulfanyl]butanoic acid?
(2S)-2-amino-4-[[(3R)-3-amino-3-formyloxypropyl]disulfanyl]butanoic acid has a molecular weight of 268.36 g/mol, XLogP of 0.02, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[[(3R)-3-amino-3-formyloxypropyl]disulfanyl]butanoic acid is sourced from PubChem (CID 89280651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).