(3S)-4-amino-4-oxo-3-[[2-[(2-sulfanylacetyl)amino]acetyl]amino]butanoic acid

C8H13N3O5S — CID 46882498

IUPAC(3S)-4-amino-4-oxo-3-[[2-[(2-sulfanylacetyl)amino]acetyl]amino]butanoic acid
SMILESNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)CS
InChIInChI=1S/C8H13N3O5S/c9-8(16)4(1-7(14)15)11-5(12)2-10-6(13)3-17/h4,17H,1-3H2,(H2,9,16)(H,10,13)(H,11,12)(H,14,15)/t4-/m0/s1
InChIKeyLYKFSKFLRHHULG-BYPYZUCNSA-N
MW263.27 g/mol
LogP-2.52
Rot. Bonds7

About (3S)-4-amino-4-oxo-3-[[2-[(2-sulfanylacetyl)amino]acetyl]amino]butanoic acid

(3S)-4-amino-4-oxo-3-[[2-[(2-sulfanylacetyl)amino]acetyl]amino]butanoic acid (PubChem CID 46882498) has the molecular formula C8H13N3O5S and a molecular weight of 263.27 g/mol. Its IUPAC name is (3S)-4-amino-4-oxo-3-[[2-[(2-sulfanylacetyl)amino]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name(3S)-4-amino-4-oxo-3-[[2-[(2-sulfanylacetyl)amino]acetyl]amino]butanoic acid
PubChem CID46882498
Molecular FormulaC8H13N3O5S
Molecular Weight263.27 g/mol
Exact Mass263.06
IUPAC Name(3S)-4-amino-4-oxo-3-[[2-[(2-sulfanylacetyl)amino]acetyl]amino]butanoic acid
SMILESNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)CS
InChIInChI=1S/C8H13N3O5S/c9-8(16)4(1-7(14)15)11-5(12)2-10-6(13)3-17/h4,17H,1-3H2,(H2,9,16)(H,10,13)(H,11,12)(H,14,15)/t4-/m0/s1
InChIKeyLYKFSKFLRHHULG-BYPYZUCNSA-N
XLogP-2.52
TPSA138.59 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 5-2.52
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)-4-amino-4-oxo-3-[[2-[(2-sulfanylacetyl)amino]acetyl]amino]butanoic acid?
The IUPAC name of (3S)-4-amino-4-oxo-3-[[2-[(2-sulfanylacetyl)amino]acetyl]amino]butanoic acid (CID 46882498) is (3S)-4-amino-4-oxo-3-[[2-[(2-sulfanylacetyl)amino]acetyl]amino]butanoic acid.
What is the SMILES notation for (3S)-4-amino-4-oxo-3-[[2-[(2-sulfanylacetyl)amino]acetyl]amino]butanoic acid?
The canonical SMILES for (3S)-4-amino-4-oxo-3-[[2-[(2-sulfanylacetyl)amino]acetyl]amino]butanoic acid is NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)CS.
What is the InChIKey of (3S)-4-amino-4-oxo-3-[[2-[(2-sulfanylacetyl)amino]acetyl]amino]butanoic acid?
The InChIKey is LYKFSKFLRHHULG-BYPYZUCNSA-N. The full InChI is InChI=1S/C8H13N3O5S/c9-8(16)4(1-7(14)15)11-5(12)2-10-6(13)3-17/h4,17H,1-3H2,(H2,9,16)(H,10,13)(H,11,12)(H,14,15)/t4-/m0/s1.
What are the key properties of (3S)-4-amino-4-oxo-3-[[2-[(2-sulfanylacetyl)amino]acetyl]amino]butanoic acid?
(3S)-4-amino-4-oxo-3-[[2-[(2-sulfanylacetyl)amino]acetyl]amino]butanoic acid has a molecular weight of 263.27 g/mol, XLogP of -2.52, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-amino-4-oxo-3-[[2-[(2-sulfanylacetyl)amino]acetyl]amino]butanoic acid is sourced from PubChem (CID 46882498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).