(4S)-4-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-5-[[(2S)-3-carboxy-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C23H31N5O10 — CID 177415879

About (4S)-4-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-5-[[(2S)-3-carboxy-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-5-[[(2S)-3-carboxy-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 177415879) has the molecular formula C23H31N5O10 and a molecular weight of 537.53 g/mol. Its IUPAC name is (4S)-4-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-5-[[(2S)-3-carboxy-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-5-[[(2S)-3-carboxy-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 177415879
• Molecular Formula: C23H31N5O10
• Molecular Weight: 537.53 g/mol
• Exact Mass: 537.21
• IUPAC Name: (4S)-4-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-5-[[(2S)-3-carboxy-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C23H31N5O10/c1-4-12(2)20(24-13(3)29)23(36)26-16(9-10-18(30)31)21(34)27-17(11-19(32)33)22(35)25-14-5-7-15(8-6-14)28(37)38/h5-8,12,16-17,20H,4,9-11H2,1-3H3,(H,24,29)(H,25,35)(H,26,36)(H,27,34)(H,30,31)(H,32,33)/t12-,16-,17-,20-/m0/s1
• InChIKey: DFKHQLHQRJAKMN-RURTYGRKSA-N
• XLogP: 0.39
• TPSA: 234.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.53
LogP ≤ 5	0.39
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'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-5-[[(2S)-3-carboxy-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-5-[[(2S)-3-carboxy-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 177415879) is (4S)-4-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-5-[[(2S)-3-carboxy-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-5-[[(2S)-3-carboxy-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-5-[[(2S)-3-carboxy-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of (4S)-4-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-5-[[(2S)-3-carboxy-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is DFKHQLHQRJAKMN-RURTYGRKSA-N. The full InChI is InChI=1S/C23H31N5O10/c1-4-12(2)20(24-13(3)29)23(36)26-16(9-10-18(30)31)21(34)27-17(11-19(32)33)22(35)25-14-5-7-15(8-6-14)28(37)38/h5-8,12,16-17,20H,4,9-11H2,1-3H3,(H,24,29)(H,25,35)(H,26,36)(H,27,34)(H,30,31)(H,32,33)/t12-,16-,17-,20-/m0/s1.

What are the key properties of (4S)-4-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-5-[[(2S)-3-carboxy-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-5-[[(2S)-3-carboxy-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 537.53 g/mol, XLogP of 0.39, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-5-[[(2S)-3-carboxy-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 177415879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).