(3S)-4-amino-3-[[(2S)-3-carboxy-2-[(2-sulfanylacetyl)amino]propanoyl]amino]-4-oxobutanoic acid

C10H15N3O7S — CID 46882734

IUPAC(3S)-4-amino-3-[[(2S)-3-carboxy-2-[(2-sulfanylacetyl)amino]propanoyl]amino]-4-oxobutanoic acid
SMILESNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CS
InChIInChI=1S/C10H15N3O7S/c11-9(19)4(1-7(15)16)13-10(20)5(2-8(17)18)12-6(14)3-21/h4-5,21H,1-3H2,(H2,11,19)(H,12,14)(H,13,20)(H,15,16)(H,17,18)/t4-,5-/m0/s1
InChIKeyASGPWJPXRHNNTL-WHFBIAKZSA-N
MW321.31 g/mol
LogP-2.68
Rot. Bonds9

About (3S)-4-amino-3-[[(2S)-3-carboxy-2-[(2-sulfanylacetyl)amino]propanoyl]amino]-4-oxobutanoic acid

(3S)-4-amino-3-[[(2S)-3-carboxy-2-[(2-sulfanylacetyl)amino]propanoyl]amino]-4-oxobutanoic acid (PubChem CID 46882734) has the molecular formula C10H15N3O7S and a molecular weight of 321.31 g/mol. Its IUPAC name is (3S)-4-amino-3-[[(2S)-3-carboxy-2-[(2-sulfanylacetyl)amino]propanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-amino-3-[[(2S)-3-carboxy-2-[(2-sulfanylacetyl)amino]propanoyl]amino]-4-oxobutanoic acid
PubChem CID46882734
Molecular FormulaC10H15N3O7S
Molecular Weight321.31 g/mol
Exact Mass321.06
IUPAC Name(3S)-4-amino-3-[[(2S)-3-carboxy-2-[(2-sulfanylacetyl)amino]propanoyl]amino]-4-oxobutanoic acid
SMILESNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CS
InChIInChI=1S/C10H15N3O7S/c11-9(19)4(1-7(15)16)13-10(20)5(2-8(17)18)12-6(14)3-21/h4-5,21H,1-3H2,(H2,11,19)(H,12,14)(H,13,20)(H,15,16)(H,17,18)/t4-,5-/m0/s1
InChIKeyASGPWJPXRHNNTL-WHFBIAKZSA-N
XLogP-2.68
TPSA175.89 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.31
LogP ≤ 5-2.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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)-4-amino-3-[[(2S)-3-carboxy-2-[(2-sulfanylacetyl)amino]propanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-4-amino-3-[[(2S)-3-carboxy-2-[(2-sulfanylacetyl)amino]propanoyl]amino]-4-oxobutanoic acid (CID 46882734) is (3S)-4-amino-3-[[(2S)-3-carboxy-2-[(2-sulfanylacetyl)amino]propanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-amino-3-[[(2S)-3-carboxy-2-[(2-sulfanylacetyl)amino]propanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-amino-3-[[(2S)-3-carboxy-2-[(2-sulfanylacetyl)amino]propanoyl]amino]-4-oxobutanoic acid is NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CS.
What is the InChIKey of (3S)-4-amino-3-[[(2S)-3-carboxy-2-[(2-sulfanylacetyl)amino]propanoyl]amino]-4-oxobutanoic acid?
The InChIKey is ASGPWJPXRHNNTL-WHFBIAKZSA-N. The full InChI is InChI=1S/C10H15N3O7S/c11-9(19)4(1-7(15)16)13-10(20)5(2-8(17)18)12-6(14)3-21/h4-5,21H,1-3H2,(H2,11,19)(H,12,14)(H,13,20)(H,15,16)(H,17,18)/t4-,5-/m0/s1.
What are the key properties of (3S)-4-amino-3-[[(2S)-3-carboxy-2-[(2-sulfanylacetyl)amino]propanoyl]amino]-4-oxobutanoic acid?
(3S)-4-amino-3-[[(2S)-3-carboxy-2-[(2-sulfanylacetyl)amino]propanoyl]amino]-4-oxobutanoic acid has a molecular weight of 321.31 g/mol, XLogP of -2.68, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-amino-3-[[(2S)-3-carboxy-2-[(2-sulfanylacetyl)amino]propanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 46882734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).