(2S)-2-[[(1S)-1-carboxy-2-[3-[(4-nitrophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid

C19H24N4O6 — CID 24776240

IUPAC(2S)-2-[[(1S)-1-carboxy-2-[3-[(4-nitrophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](N[C@@H](Cc1cncn1Cc1ccc([N+](=O)[O-])cc1)C(=O)O)C(=O)O
InChIInChI=1S/C19H24N4O6/c1-12(2)7-16(18(24)25)21-17(19(26)27)8-15-9-20-11-22(15)10-13-3-5-14(6-4-13)23(28)29/h3-6,9,11-12,16-17,21H,7-8,10H2,1-2H3,(H,24,25)(H,26,27)/t16-,17-/m0/s1
InChIKeyULYBEZCDENOMDB-IRXDYDNUSA-N
MW404.42 g/mol
LogP1.92
Rot. Bonds11

About (2S)-2-[[(1S)-1-carboxy-2-[3-[(4-nitrophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid

(2S)-2-[[(1S)-1-carboxy-2-[3-[(4-nitrophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid (PubChem CID 24776240) has the molecular formula C19H24N4O6 and a molecular weight of 404.42 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-2-[3-[(4-nitrophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-carboxy-2-[3-[(4-nitrophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid
PubChem CID24776240
Molecular FormulaC19H24N4O6
Molecular Weight404.42 g/mol
Exact Mass404.17
IUPAC Name(2S)-2-[[(1S)-1-carboxy-2-[3-[(4-nitrophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](N[C@@H](Cc1cncn1Cc1ccc([N+](=O)[O-])cc1)C(=O)O)C(=O)O
InChIInChI=1S/C19H24N4O6/c1-12(2)7-16(18(24)25)21-17(19(26)27)8-15-9-20-11-22(15)10-13-3-5-14(6-4-13)23(28)29/h3-6,9,11-12,16-17,21H,7-8,10H2,1-2H3,(H,24,25)(H,26,27)/t16-,17-/m0/s1
InChIKeyULYBEZCDENOMDB-IRXDYDNUSA-N
XLogP1.92
TPSA147.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-2-[[(1S)-1-carboxy-2-[3-[(4-nitrophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-carboxy-2-[3-[(4-nitrophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(1S)-1-carboxy-2-[3-[(4-nitrophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid (CID 24776240) is (2S)-2-[[(1S)-1-carboxy-2-[3-[(4-nitrophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-2-[3-[(4-nitrophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-2-[3-[(4-nitrophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](N[C@@H](Cc1cncn1Cc1ccc([N+](=O)[O-])cc1)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-2-[3-[(4-nitrophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid?
The InChIKey is ULYBEZCDENOMDB-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H24N4O6/c1-12(2)7-16(18(24)25)21-17(19(26)27)8-15-9-20-11-22(15)10-13-3-5-14(6-4-13)23(28)29/h3-6,9,11-12,16-17,21H,7-8,10H2,1-2H3,(H,24,25)(H,26,27)/t16-,17-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1-carboxy-2-[3-[(4-nitrophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(1S)-1-carboxy-2-[3-[(4-nitrophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid has a molecular weight of 404.42 g/mol, XLogP of 1.92, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-1-carboxy-2-[3-[(4-nitrophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 24776240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).