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

C19H24N4O6 — CID 70073674

IUPAC2-[[2-carboxy-2-[3-[(2-nitrophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NCC(C(=O)O)c1cncn1Cc1ccccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C19H24N4O6/c1-12(2)7-15(19(26)27)21-8-14(18(24)25)17-9-20-11-22(17)10-13-5-3-4-6-16(13)23(28)29/h3-6,9,11-12,14-15,21H,7-8,10H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyXXCPQVDZVGPWJY-UHFFFAOYSA-N
MW404.42 g/mol
LogP2.10
Rot. Bonds11

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

2-[[2-carboxy-2-[3-[(2-nitrophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid (PubChem CID 70073674) has the molecular formula C19H24N4O6 and a molecular weight of 404.42 g/mol. Its IUPAC name is 2-[[2-carboxy-2-[3-[(2-nitrophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-carboxy-2-[3-[(2-nitrophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid
PubChem CID70073674
Molecular FormulaC19H24N4O6
Molecular Weight404.42 g/mol
Exact Mass404.17
IUPAC Name2-[[2-carboxy-2-[3-[(2-nitrophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NCC(C(=O)O)c1cncn1Cc1ccccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C19H24N4O6/c1-12(2)7-15(19(26)27)21-8-14(18(24)25)17-9-20-11-22(17)10-13-5-3-4-6-16(13)23(28)29/h3-6,9,11-12,14-15,21H,7-8,10H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyXXCPQVDZVGPWJY-UHFFFAOYSA-N
XLogP2.10
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 ≤ 52.10
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'}

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Related Compounds

2-amino-2-[3-[(2-nitrophenyl)methyl]imidazol-4-yl]ethanol
CID 114705003
1-[(2-nitrophenyl)methyl]-5-phenylimidazole
CID 58294124
4-methyl-2-[[1-(2-nitrophenyl)propan-2-ylamino]methyl]pentanoic acid
CID 122128168
4-methyl-2-(2-nitroanilino)pentanoic acid
CID 55207442
(2R)-4-methyl-2-[(2-nitrophenyl)sulfanylamino]pentanoic acid
CID 92860184
2-methyl-3-[(2-nitrophenyl)methylcarbamoylamino]propanoic acid
CID 62671354
4-methyl-1-[(2-nitrophenyl)methylamino]pentan-2-ol
CID 103637396
(2S)-4-methyl-2-[(2-nitrophenyl)sulfonylamino]pentanoic acid
CID 702569
N-ethyl-1-[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]ethanamine
CID 79101759
N-[[1-[(2-nitrophenyl)methyl]imidazol-2-yl]methyl]propan-2-amine
CID 62221100
(2R)-2-amino-N-[(2-nitrophenyl)methyl]propanamide
CID 78979257
2-[[2-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-methylpentanoic acid
CID 70085119

Frequently Asked Questions

What is the IUPAC name of 2-[[2-carboxy-2-[3-[(2-nitrophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[2-carboxy-2-[3-[(2-nitrophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid (CID 70073674) is 2-[[2-carboxy-2-[3-[(2-nitrophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[2-carboxy-2-[3-[(2-nitrophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[2-carboxy-2-[3-[(2-nitrophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid is CC(C)CC(NCC(C(=O)O)c1cncn1Cc1ccccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-[[2-carboxy-2-[3-[(2-nitrophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid?
The InChIKey is XXCPQVDZVGPWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O6/c1-12(2)7-15(19(26)27)21-8-14(18(24)25)17-9-20-11-22(17)10-13-5-3-4-6-16(13)23(28)29/h3-6,9,11-12,14-15,21H,7-8,10H2,1-2H3,(H,24,25)(H,26,27).
What are the key properties of 2-[[2-carboxy-2-[3-[(2-nitrophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid?
2-[[2-carboxy-2-[3-[(2-nitrophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid has a molecular weight of 404.42 g/mol, XLogP of 2.10, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-carboxy-2-[3-[(2-nitrophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 70073674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).