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

C17H20N4O9S — CID 46834486

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

(2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-[(4-nitrobenzoyl)amino]-5-oxopentanoic acid (PubChem CID 46834486) has the molecular formula C17H20N4O9S and a molecular weight of 456.43 g/mol. Its IUPAC name is (2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-[(4-nitrobenzoyl)amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-[(4-nitrobenzoyl)amino]-5-oxopentanoic acid
• PubChem CID: 46834486
• Molecular Formula: C17H20N4O9S
• Molecular Weight: 456.43 g/mol
• Exact Mass: 456.10
• IUPAC Name: (2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-[(4-nitrobenzoyl)amino]-5-oxopentanoic acid
• SMILES: O=C(O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O
• InChI: InChI=1S/C17H20N4O9S/c22-13(19-12(8-31)16(26)18-7-14(23)24)6-5-11(17(27)28)20-15(25)9-1-3-10(4-2-9)21(29)30/h1-4,11-12,31H,5-8H2,(H,18,26)(H,19,22)(H,20,25)(H,23,24)(H,27,28)/t11-,12-/m0/s1
• InChIKey: XTIZSJBFWSHNGL-RYUDHWBXSA-N
• XLogP: -0.83
• TPSA: 205.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.43
LogP ≤ 5	-0.83
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-[(4-nitrobenzoyl)amino]-5-oxopentanoic acid?

The IUPAC name of (2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-[(4-nitrobenzoyl)amino]-5-oxopentanoic acid (CID 46834486) is (2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-[(4-nitrobenzoyl)amino]-5-oxopentanoic acid.

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

The canonical SMILES for (2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-[(4-nitrobenzoyl)amino]-5-oxopentanoic acid is O=C(O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O.

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

The InChIKey is XTIZSJBFWSHNGL-RYUDHWBXSA-N. The full InChI is InChI=1S/C17H20N4O9S/c22-13(19-12(8-31)16(26)18-7-14(23)24)6-5-11(17(27)28)20-15(25)9-1-3-10(4-2-9)21(29)30/h1-4,11-12,31H,5-8H2,(H,18,26)(H,19,22)(H,20,25)(H,23,24)(H,27,28)/t11-,12-/m0/s1.

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

(2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-[(4-nitrobenzoyl)amino]-5-oxopentanoic acid has a molecular weight of 456.43 g/mol, XLogP of -0.83, 12 rotatable bonds, 6 hydrogen bond donors, and 8 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-[(4-nitrobenzoyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 46834486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).