(3S)-3-amino-4-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4-oxobutanoic acid

C7H12N2O5S — CID 53250267

IUPAC(3S)-3-amino-4-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4-oxobutanoic acid
SMILESN[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)O
InChIInChI=1S/C7H12N2O5S/c8-3(1-5(10)11)6(12)9-4(2-15)7(13)14/h3-4,15H,1-2,8H2,(H,9,12)(H,10,11)(H,13,14)/t3-,4-/m0/s1
InChIKeyFKBFDTRILNZGAI-IMJSIDKUSA-N
MW236.25 g/mol
LogP-1.71
Rot. Bonds6

About (3S)-3-amino-4-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4-oxobutanoic acid

(3S)-3-amino-4-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4-oxobutanoic acid (PubChem CID 53250267) has the molecular formula C7H12N2O5S and a molecular weight of 236.25 g/mol. Its IUPAC name is (3S)-3-amino-4-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4-oxobutanoic acid
PubChem CID53250267
Molecular FormulaC7H12N2O5S
Molecular Weight236.25 g/mol
Exact Mass236.05
IUPAC Name(3S)-3-amino-4-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4-oxobutanoic acid
SMILESN[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)O
InChIInChI=1S/C7H12N2O5S/c8-3(1-5(10)11)6(12)9-4(2-15)7(13)14/h3-4,15H,1-2,8H2,(H,9,12)(H,10,11)(H,13,14)/t3-,4-/m0/s1
InChIKeyFKBFDTRILNZGAI-IMJSIDKUSA-N
XLogP-1.71
TPSA129.72 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 5-1.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4-oxobutanoic acid (CID 53250267) is (3S)-3-amino-4-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4-oxobutanoic acid is N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)O.
What is the InChIKey of (3S)-3-amino-4-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4-oxobutanoic acid?
The InChIKey is FKBFDTRILNZGAI-IMJSIDKUSA-N. The full InChI is InChI=1S/C7H12N2O5S/c8-3(1-5(10)11)6(12)9-4(2-15)7(13)14/h3-4,15H,1-2,8H2,(H,9,12)(H,10,11)(H,13,14)/t3-,4-/m0/s1.
What are the key properties of (3S)-3-amino-4-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4-oxobutanoic acid?
(3S)-3-amino-4-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4-oxobutanoic acid has a molecular weight of 236.25 g/mol, XLogP of -1.71, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 53250267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).