2-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-5-nitrobenzoic acid

C19H20N2O8 — CID 171889342

IUPAC2-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-5-nitrobenzoic acid
SMILESO=C(NCCC(O)C(O)c1ccc([N+](=O)[O-])cc1C(=O)O)OCc1ccccc1
InChIInChI=1S/C19H20N2O8/c22-16(8-9-20-19(26)29-11-12-4-2-1-3-5-12)17(23)14-7-6-13(21(27)28)10-15(14)18(24)25/h1-7,10,16-17,22-23H,8-9,11H2,(H,20,26)(H,24,25)
InChIKeyIIFZYVROFRRWIO-UHFFFAOYSA-N
MW404.38 g/mol
LogP2.00
Rot. Bonds9

About 2-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-5-nitrobenzoic acid

2-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-5-nitrobenzoic acid (PubChem CID 171889342) has the molecular formula C19H20N2O8 and a molecular weight of 404.38 g/mol. Its IUPAC name is 2-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-5-nitrobenzoic acid
PubChem CID171889342
Molecular FormulaC19H20N2O8
Molecular Weight404.38 g/mol
Exact Mass404.12
IUPAC Name2-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-5-nitrobenzoic acid
SMILESO=C(NCCC(O)C(O)c1ccc([N+](=O)[O-])cc1C(=O)O)OCc1ccccc1
InChIInChI=1S/C19H20N2O8/c22-16(8-9-20-19(26)29-11-12-4-2-1-3-5-12)17(23)14-7-6-13(21(27)28)10-15(14)18(24)25/h1-7,10,16-17,22-23H,8-9,11H2,(H,20,26)(H,24,25)
InChIKeyIIFZYVROFRRWIO-UHFFFAOYSA-N
XLogP2.00
TPSA159.23 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.38
LogP ≤ 52.00
H-Bond Donors ≤ 54
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 2-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-5-nitrobenzoic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-5-fluorobenzoic acid
CID 171888707
2-(4-acetamido-1,2-dihydroxybutyl)-5-nitrobenzoic acid
CID 171883966
benzyl N-[3,4-dihydroxy-4-(5-methyl-2-nitrophenyl)butyl]carbamate
CID 171889568
benzyl N-[4-(4-acetyl-2-nitrophenyl)-3,4-dihydroxybutyl]carbamate
CID 171889360
benzyl N-[3,4-dihydroxy-4-(2-methoxy-5-nitro-3-pyridinyl)butyl]carbamate
CID 171889073
benzyl N-[4-(3-fluoro-2-nitrophenyl)-3,4-dihydroxybutyl]carbamate
CID 171888871
4-amino-3-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]benzoic acid
CID 171888884
benzyl N-[4-(2-amino-5-bromophenyl)-3,4-dihydroxybutyl]carbamate
CID 171889522
methyl 3-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-5-nitrobenzoate
CID 171889386
benzyl N-[4-(2-cyano-4-fluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171888464
benzyl N-[4-(4-cyano-3-nitrophenyl)-3,4-dihydroxybutyl]carbamate
CID 171889064
5-bromo-2-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]benzoic acid
CID 171857060

Frequently Asked Questions

What is the IUPAC name of 2-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-5-nitrobenzoic acid?
The IUPAC name of 2-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-5-nitrobenzoic acid (CID 171889342) is 2-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-5-nitrobenzoic acid.
What is the SMILES notation for 2-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-5-nitrobenzoic acid?
The canonical SMILES for 2-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-5-nitrobenzoic acid is O=C(NCCC(O)C(O)c1ccc([N+](=O)[O-])cc1C(=O)O)OCc1ccccc1.
What is the InChIKey of 2-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-5-nitrobenzoic acid?
The InChIKey is IIFZYVROFRRWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O8/c22-16(8-9-20-19(26)29-11-12-4-2-1-3-5-12)17(23)14-7-6-13(21(27)28)10-15(14)18(24)25/h1-7,10,16-17,22-23H,8-9,11H2,(H,20,26)(H,24,25).
What are the key properties of 2-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-5-nitrobenzoic acid?
2-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-5-nitrobenzoic acid has a molecular weight of 404.38 g/mol, XLogP of 2.00, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-5-nitrobenzoic acid is sourced from PubChem (CID 171889342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).