(2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-[cyclopenta-1,3-dien-1-yl(formyl)amino]-5-oxopentanoic acid

C16H21N3O7S — CID 175813519

About (2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-[cyclopenta-1,3-dien-1-yl(formyl)amino]-5-oxopentanoic acid

(2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-[cyclopenta-1,3-dien-1-yl(formyl)amino]-5-oxopentanoic acid (PubChem CID 175813519) has the molecular formula C16H21N3O7S and a molecular weight of 399.43 g/mol. Its IUPAC name is (2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-[cyclopenta-1,3-dien-1-yl(formyl)amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-[cyclopenta-1,3-dien-1-yl(formyl)amino]-5-oxopentanoic acid
• PubChem CID: 175813519
• Molecular Formula: C16H21N3O7S
• Molecular Weight: 399.43 g/mol
• Exact Mass: 399.11
• IUPAC Name: (2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-[cyclopenta-1,3-dien-1-yl(formyl)amino]-5-oxopentanoic acid
• SMILES: O=CN(C1=CC=CC1)[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O
• InChI: InChI=1S/C16H21N3O7S/c20-9-19(10-3-1-2-4-10)12(16(25)26)5-6-13(21)18-11(8-27)15(24)17-7-14(22)23/h1-3,9,11-12,27H,4-8H2,(H,17,24)(H,18,21)(H,22,23)(H,25,26)/t11-,12-/m0/s1
• InChIKey: NQLFXLNLJIVMBQ-RYUDHWBXSA-N
• XLogP: -0.86
• TPSA: 153.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.43
LogP ≤ 5	-0.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-[cyclopenta-1,3-dien-1-yl(formyl)amino]-5-oxopentanoic acid?

The IUPAC name of (2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-[cyclopenta-1,3-dien-1-yl(formyl)amino]-5-oxopentanoic acid (CID 175813519) is (2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-[cyclopenta-1,3-dien-1-yl(formyl)amino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-[cyclopenta-1,3-dien-1-yl(formyl)amino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-[cyclopenta-1,3-dien-1-yl(formyl)amino]-5-oxopentanoic acid is O=CN(C1=CC=CC1)[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O.

What is the InChIKey of (2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-[cyclopenta-1,3-dien-1-yl(formyl)amino]-5-oxopentanoic acid?

The InChIKey is NQLFXLNLJIVMBQ-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H21N3O7S/c20-9-19(10-3-1-2-4-10)12(16(25)26)5-6-13(21)18-11(8-27)15(24)17-7-14(22)23/h1-3,9,11-12,27H,4-8H2,(H,17,24)(H,18,21)(H,22,23)(H,25,26)/t11-,12-/m0/s1.

What are the key properties of (2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-[cyclopenta-1,3-dien-1-yl(formyl)amino]-5-oxopentanoic acid?

(2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-[cyclopenta-1,3-dien-1-yl(formyl)amino]-5-oxopentanoic acid has a molecular weight of 399.43 g/mol, XLogP of -0.86, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-[cyclopenta-1,3-dien-1-yl(formyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 175813519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).