2-[benzyl-[4-(4-nitroanilino)butanoyl]amino]acetic acid

C19H21N3O5 — CID 119196853

IUPAC2-[benzyl-[4-(4-nitroanilino)butanoyl]amino]acetic acid
SMILESO=C(O)CN(Cc1ccccc1)C(=O)CCCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H21N3O5/c23-18(21(14-19(24)25)13-15-5-2-1-3-6-15)7-4-12-20-16-8-10-17(11-9-16)22(26)27/h1-3,5-6,8-11,20H,4,7,12-14H2,(H,24,25)
InChIKeyRNBLSDTXFVXTLW-UHFFFAOYSA-N
MW371.39 g/mol
LogP2.90
Rot. Bonds10

About 2-[benzyl-[4-(4-nitroanilino)butanoyl]amino]acetic acid

2-[benzyl-[4-(4-nitroanilino)butanoyl]amino]acetic acid (PubChem CID 119196853) has the molecular formula C19H21N3O5 and a molecular weight of 371.39 g/mol. Its IUPAC name is 2-[benzyl-[4-(4-nitroanilino)butanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[benzyl-[4-(4-nitroanilino)butanoyl]amino]acetic acid
PubChem CID119196853
Molecular FormulaC19H21N3O5
Molecular Weight371.39 g/mol
Exact Mass371.15
IUPAC Name2-[benzyl-[4-(4-nitroanilino)butanoyl]amino]acetic acid
SMILESO=C(O)CN(Cc1ccccc1)C(=O)CCCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H21N3O5/c23-18(21(14-19(24)25)13-15-5-2-1-3-6-15)7-4-12-20-16-8-10-17(11-9-16)22(26)27/h1-3,5-6,8-11,20H,4,7,12-14H2,(H,24,25)
InChIKeyRNBLSDTXFVXTLW-UHFFFAOYSA-N
XLogP2.90
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(4-nitroanilino)pentanoic acid
CID 28972234
6-(4-nitroanilino)hexanoic acid
CID 15992782
N,N-diethyl-3-(4-nitroanilino)propanamide
CID 60925954
2-[benzyl-[3-(4-nitropyrazol-1-yl)propanoyl]amino]acetic acid
CID 119197065
benzyl 2-[4-(4-nitroanilino)butanoylamino]acetate
CID 29209749
2-[benzyl(4,4-dimethylpentanoyl)amino]acetic acid
CID 119196880
2-[benzyl(4-ethoxybutanoyl)amino]acetic acid
CID 119196973
N-(2-hydroxyethyl)-4-(4-nitroanilino)butanamide
CID 78816797
2-fluoro-N-[3-(4-nitroanilino)propyl]benzamide
CID 5347228
2-[(4-methoxyphenyl)methyl-[2-(4-nitrophenyl)acetyl]amino]acetic acid
CID 174174199
2-[(3-chlorophenyl)carbamoyl-[(4-nitrophenyl)methyl]amino]acetic acid
CID 10713775
N'-(4-nitrophenyl)-N-(2-phenylethyl)ethane-1,2-diamine;hydrochloride
CID 17157962

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[4-(4-nitroanilino)butanoyl]amino]acetic acid?
The IUPAC name of 2-[benzyl-[4-(4-nitroanilino)butanoyl]amino]acetic acid (CID 119196853) is 2-[benzyl-[4-(4-nitroanilino)butanoyl]amino]acetic acid.
What is the SMILES notation for 2-[benzyl-[4-(4-nitroanilino)butanoyl]amino]acetic acid?
The canonical SMILES for 2-[benzyl-[4-(4-nitroanilino)butanoyl]amino]acetic acid is O=C(O)CN(Cc1ccccc1)C(=O)CCCNc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[benzyl-[4-(4-nitroanilino)butanoyl]amino]acetic acid?
The InChIKey is RNBLSDTXFVXTLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5/c23-18(21(14-19(24)25)13-15-5-2-1-3-6-15)7-4-12-20-16-8-10-17(11-9-16)22(26)27/h1-3,5-6,8-11,20H,4,7,12-14H2,(H,24,25).
What are the key properties of 2-[benzyl-[4-(4-nitroanilino)butanoyl]amino]acetic acid?
2-[benzyl-[4-(4-nitroanilino)butanoyl]amino]acetic acid has a molecular weight of 371.39 g/mol, XLogP of 2.90, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[4-(4-nitroanilino)butanoyl]amino]acetic acid is sourced from PubChem (CID 119196853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).