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

C9H15N3O5S — CID 46882166

IUPAC(3S)-4-amino-4-oxo-3-[[(2S)-2-[(2-sulfanylacetyl)amino]propanoyl]amino]butanoic acid
SMILESC[C@H](NC(=O)CS)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIInChI=1S/C9H15N3O5S/c1-4(11-6(13)3-18)9(17)12-5(8(10)16)2-7(14)15/h4-5,18H,2-3H2,1H3,(H2,10,16)(H,11,13)(H,12,17)(H,14,15)/t4-,5-/m0/s1
InChIKeySSIWDWHVPUZTRW-WHFBIAKZSA-N
MW277.30 g/mol
LogP-2.13
Rot. Bonds7

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

(3S)-4-amino-4-oxo-3-[[(2S)-2-[(2-sulfanylacetyl)amino]propanoyl]amino]butanoic acid (PubChem CID 46882166) has the molecular formula C9H15N3O5S and a molecular weight of 277.30 g/mol. Its IUPAC name is (3S)-4-amino-4-oxo-3-[[(2S)-2-[(2-sulfanylacetyl)amino]propanoyl]amino]butanoic acid.

Molecular Properties

Compound Name(3S)-4-amino-4-oxo-3-[[(2S)-2-[(2-sulfanylacetyl)amino]propanoyl]amino]butanoic acid
PubChem CID46882166
Molecular FormulaC9H15N3O5S
Molecular Weight277.30 g/mol
Exact Mass277.07
IUPAC Name(3S)-4-amino-4-oxo-3-[[(2S)-2-[(2-sulfanylacetyl)amino]propanoyl]amino]butanoic acid
SMILESC[C@H](NC(=O)CS)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIInChI=1S/C9H15N3O5S/c1-4(11-6(13)3-18)9(17)12-5(8(10)16)2-7(14)15/h4-5,18H,2-3H2,1H3,(H2,10,16)(H,11,13)(H,12,17)(H,14,15)/t4-,5-/m0/s1
InChIKeySSIWDWHVPUZTRW-WHFBIAKZSA-N
XLogP-2.13
TPSA138.59 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 5-2.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S)-4-amino-4-oxo-3-[[(2S)-2-[(2-sulfanylacetyl)amino]propanoyl]amino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-4-amino-4-oxo-3-[[(2S)-2-[(2-sulfanylacetyl)amino]propanoyl]amino]butanoic acid?
The IUPAC name of (3S)-4-amino-4-oxo-3-[[(2S)-2-[(2-sulfanylacetyl)amino]propanoyl]amino]butanoic acid (CID 46882166) is (3S)-4-amino-4-oxo-3-[[(2S)-2-[(2-sulfanylacetyl)amino]propanoyl]amino]butanoic acid.
What is the SMILES notation for (3S)-4-amino-4-oxo-3-[[(2S)-2-[(2-sulfanylacetyl)amino]propanoyl]amino]butanoic acid?
The canonical SMILES for (3S)-4-amino-4-oxo-3-[[(2S)-2-[(2-sulfanylacetyl)amino]propanoyl]amino]butanoic acid is C[C@H](NC(=O)CS)C(=O)N[C@@H](CC(=O)O)C(N)=O.
What is the InChIKey of (3S)-4-amino-4-oxo-3-[[(2S)-2-[(2-sulfanylacetyl)amino]propanoyl]amino]butanoic acid?
The InChIKey is SSIWDWHVPUZTRW-WHFBIAKZSA-N. The full InChI is InChI=1S/C9H15N3O5S/c1-4(11-6(13)3-18)9(17)12-5(8(10)16)2-7(14)15/h4-5,18H,2-3H2,1H3,(H2,10,16)(H,11,13)(H,12,17)(H,14,15)/t4-,5-/m0/s1.
What are the key properties of (3S)-4-amino-4-oxo-3-[[(2S)-2-[(2-sulfanylacetyl)amino]propanoyl]amino]butanoic acid?
(3S)-4-amino-4-oxo-3-[[(2S)-2-[(2-sulfanylacetyl)amino]propanoyl]amino]butanoic acid has a molecular weight of 277.30 g/mol, XLogP of -2.13, 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-[[(2S)-2-[(2-sulfanylacetyl)amino]propanoyl]amino]butanoic acid is sourced from PubChem (CID 46882166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).