(4S)-4-amino-5-[[(2R)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid

C11H19N3O7S — CID 145455348

About (4S)-4-amino-5-[[(2R)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-amino-5-[[(2R)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 145455348) has the molecular formula C11H19N3O7S and a molecular weight of 337.35 g/mol. Its IUPAC name is (4S)-4-amino-5-[[(2R)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-amino-5-[[(2R)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 145455348
• Molecular Formula: C11H19N3O7S
• Molecular Weight: 337.35 g/mol
• Exact Mass: 337.09
• IUPAC Name: (4S)-4-amino-5-[[(2R)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)O
• InChI: InChI=1S/C11H19N3O7S/c12-5(1-2-8(16)17)9(18)14-7(4-22)10(19)13-6(3-15)11(20)21/h5-7,15,22H,1-4,12H2,(H,13,19)(H,14,18)(H,16,17)(H,20,21)/t5-,6-,7-/m0/s1
• InChIKey: KVBPDJIFRQUQFY-ACZMJKKPSA-N
• XLogP: -2.85
• TPSA: 179.05 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	337.35
LogP ≤ 5	-2.85
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-5-[[(2R)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-amino-5-[[(2R)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid (CID 145455348) is (4S)-4-amino-5-[[(2R)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-amino-5-[[(2R)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-amino-5-[[(2R)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid is N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)O.

What is the InChIKey of (4S)-4-amino-5-[[(2R)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is KVBPDJIFRQUQFY-ACZMJKKPSA-N. The full InChI is InChI=1S/C11H19N3O7S/c12-5(1-2-8(16)17)9(18)14-7(4-22)10(19)13-6(3-15)11(20)21/h5-7,15,22H,1-4,12H2,(H,13,19)(H,14,18)(H,16,17)(H,20,21)/t5-,6-,7-/m0/s1.

What are the key properties of (4S)-4-amino-5-[[(2R)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-amino-5-[[(2R)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 337.35 g/mol, XLogP of -2.85, 10 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-amino-5-[[(2R)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 145455348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).