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

C17H22N4O8S — CID 87252111

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

(2S)-2-[benzyl(nitro)amino]-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 87252111) has the molecular formula C17H22N4O8S and a molecular weight of 442.45 g/mol. Its IUPAC name is (2S)-2-[benzyl(nitro)amino]-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[benzyl(nitro)amino]-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 87252111
• Molecular Formula: C17H22N4O8S
• Molecular Weight: 442.45 g/mol
• Exact Mass: 442.12
• IUPAC Name: (2S)-2-[benzyl(nitro)amino]-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: O=C(O)CNC(=O)[C@H](CS)NC(=O)CC[C@@H](C(=O)O)N(Cc1ccccc1)[N+](=O)[O-]
• InChI: InChI=1S/C17H22N4O8S/c22-14(19-12(10-30)16(25)18-8-15(23)24)7-6-13(17(26)27)20(21(28)29)9-11-4-2-1-3-5-11/h1-5,12-13,30H,6-10H2,(H,18,25)(H,19,22)(H,23,24)(H,26,27)/t12-,13-/m0/s1
• InChIKey: ZLDQUFXUQWDKLP-STQMWFEESA-N
• XLogP: -0.47
• TPSA: 179.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.45
LogP ≤ 5	-0.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', '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)-2-[benzyl(nitro)amino]-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (2S)-2-[benzyl(nitro)amino]-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid (CID 87252111) is (2S)-2-[benzyl(nitro)amino]-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid.

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

The canonical SMILES for (2S)-2-[benzyl(nitro)amino]-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid is O=C(O)CNC(=O)[C@H](CS)NC(=O)CC[C@@H](C(=O)O)N(Cc1ccccc1)[N+](=O)[O-].

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

The InChIKey is ZLDQUFXUQWDKLP-STQMWFEESA-N. The full InChI is InChI=1S/C17H22N4O8S/c22-14(19-12(10-30)16(25)18-8-15(23)24)7-6-13(17(26)27)20(21(28)29)9-11-4-2-1-3-5-11/h1-5,12-13,30H,6-10H2,(H,18,25)(H,19,22)(H,23,24)(H,26,27)/t12-,13-/m0/s1.

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

(2S)-2-[benzyl(nitro)amino]-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 442.45 g/mol, XLogP of -0.47, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[benzyl(nitro)amino]-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 87252111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).