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

C9H15N3O5S2 — CID 46882281

IUPAC(3S)-4-amino-4-oxo-3-[[(2R)-3-sulfanyl-2-[(2-sulfanylacetyl)amino]propanoyl]amino]butanoic acid
SMILESNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC(=O)CS
InChIInChI=1S/C9H15N3O5S2/c10-8(16)4(1-7(14)15)12-9(17)5(2-18)11-6(13)3-19/h4-5,18-19H,1-3H2,(H2,10,16)(H,11,13)(H,12,17)(H,14,15)/t4-,5-/m0/s1
InChIKeyKAVDEGZLMVDOHJ-WHFBIAKZSA-N
MW309.37 g/mol
LogP-2.22
Rot. Bonds8

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

(3S)-4-amino-4-oxo-3-[[(2R)-3-sulfanyl-2-[(2-sulfanylacetyl)amino]propanoyl]amino]butanoic acid (PubChem CID 46882281) has the molecular formula C9H15N3O5S2 and a molecular weight of 309.37 g/mol. Its IUPAC name is (3S)-4-amino-4-oxo-3-[[(2R)-3-sulfanyl-2-[(2-sulfanylacetyl)amino]propanoyl]amino]butanoic acid.

Molecular Properties

Compound Name(3S)-4-amino-4-oxo-3-[[(2R)-3-sulfanyl-2-[(2-sulfanylacetyl)amino]propanoyl]amino]butanoic acid
PubChem CID46882281
Molecular FormulaC9H15N3O5S2
Molecular Weight309.37 g/mol
Exact Mass309.05
IUPAC Name(3S)-4-amino-4-oxo-3-[[(2R)-3-sulfanyl-2-[(2-sulfanylacetyl)amino]propanoyl]amino]butanoic acid
SMILESNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC(=O)CS
InChIInChI=1S/C9H15N3O5S2/c10-8(16)4(1-7(14)15)12-9(17)5(2-18)11-6(13)3-19/h4-5,18-19H,1-3H2,(H2,10,16)(H,11,13)(H,12,17)(H,14,15)/t4-,5-/m0/s1
InChIKeyKAVDEGZLMVDOHJ-WHFBIAKZSA-N
XLogP-2.22
TPSA138.59 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.37
LogP ≤ 5-2.22
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-4-oxo-3-[[(2R)-3-sulfanyl-2-[(2-sulfanylacetyl)amino]propanoyl]amino]butanoic acid?
The IUPAC name of (3S)-4-amino-4-oxo-3-[[(2R)-3-sulfanyl-2-[(2-sulfanylacetyl)amino]propanoyl]amino]butanoic acid (CID 46882281) is (3S)-4-amino-4-oxo-3-[[(2R)-3-sulfanyl-2-[(2-sulfanylacetyl)amino]propanoyl]amino]butanoic acid.
What is the SMILES notation for (3S)-4-amino-4-oxo-3-[[(2R)-3-sulfanyl-2-[(2-sulfanylacetyl)amino]propanoyl]amino]butanoic acid?
The canonical SMILES for (3S)-4-amino-4-oxo-3-[[(2R)-3-sulfanyl-2-[(2-sulfanylacetyl)amino]propanoyl]amino]butanoic acid is NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC(=O)CS.
What is the InChIKey of (3S)-4-amino-4-oxo-3-[[(2R)-3-sulfanyl-2-[(2-sulfanylacetyl)amino]propanoyl]amino]butanoic acid?
The InChIKey is KAVDEGZLMVDOHJ-WHFBIAKZSA-N. The full InChI is InChI=1S/C9H15N3O5S2/c10-8(16)4(1-7(14)15)12-9(17)5(2-18)11-6(13)3-19/h4-5,18-19H,1-3H2,(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-[[(2R)-3-sulfanyl-2-[(2-sulfanylacetyl)amino]propanoyl]amino]butanoic acid?
(3S)-4-amino-4-oxo-3-[[(2R)-3-sulfanyl-2-[(2-sulfanylacetyl)amino]propanoyl]amino]butanoic acid has a molecular weight of 309.37 g/mol, XLogP of -2.22, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-amino-4-oxo-3-[[(2R)-3-sulfanyl-2-[(2-sulfanylacetyl)amino]propanoyl]amino]butanoic acid is sourced from PubChem (CID 46882281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).