2-amino-4-[[1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]benzoic acid

C14H21N3O3 — CID 104500881

IUPAC2-amino-4-[[1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]benzoic acid
SMILESCC(C)CNC(=O)C(C)Nc1ccc(C(=O)O)c(N)c1
InChIInChI=1S/C14H21N3O3/c1-8(2)7-16-13(18)9(3)17-10-4-5-11(14(19)20)12(15)6-10/h4-6,8-9,17H,7,15H2,1-3H3,(H,16,18)(H,19,20)
InChIKeyZVBDPTBKLURPER-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.54
Rot. Bonds6

About 2-amino-4-[[1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]benzoic acid

2-amino-4-[[1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]benzoic acid (PubChem CID 104500881) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-amino-4-[[1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-amino-4-[[1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]benzoic acid
PubChem CID104500881
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name2-amino-4-[[1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]benzoic acid
SMILESCC(C)CNC(=O)C(C)Nc1ccc(C(=O)O)c(N)c1
InChIInChI=1S/C14H21N3O3/c1-8(2)7-16-13(18)9(3)17-10-4-5-11(14(19)20)12(15)6-10/h4-6,8-9,17H,7,15H2,1-3H3,(H,16,18)(H,19,20)
InChIKeyZVBDPTBKLURPER-UHFFFAOYSA-N
XLogP1.54
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-amino-4-[[1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]benzoic 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-amino-4-[[2-(2-methylpropylamino)-2-oxoethyl]amino]benzoic acid
CID 104500875
2-amino-4-(4-methylpentan-2-ylamino)benzoic acid
CID 104500250
2-amino-4-[[3-(2-methylpropylamino)-3-oxopropyl]amino]benzoic acid
CID 104500891
(2S)-2-(4-methylanilino)-N-(2-methylpropyl)propanamide
CID 28841175
2-(3-iodo-4-methylanilino)-N-(2-methylpropyl)propanamide
CID 113219253
(2S)-2-(3-bromoanilino)-N-(2-methylpropyl)propanamide
CID 28840479
N-(2-methylpropyl)-2-[4-methyl-3-(trifluoromethyl)anilino]propanamide
CID 60704100
(2R)-2-[3-(methanesulfonamido)-4-methoxyanilino]-N-(2-methylpropyl)propanamide
CID 51725386
(2S)-2-[3-(methanesulfonamido)-4-methoxyanilino]-N-(2-methylpropyl)propanamide
CID 51725387
(2R)-2-[3-methoxy-4-(2-oxopyrrolidin-1-yl)anilino]-N-(2-methylpropyl)propanamide
CID 41397283
N-(2-methylpropyl)-2-(4-pentylanilino)propanamide
CID 112798556
2-[[5-(methylamino)-3-pyridinyl]amino]-N-(2-methylpropyl)propanamide
CID 113424250

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]benzoic acid?
The IUPAC name of 2-amino-4-[[1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]benzoic acid (CID 104500881) is 2-amino-4-[[1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]benzoic acid.
What is the SMILES notation for 2-amino-4-[[1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]benzoic acid?
The canonical SMILES for 2-amino-4-[[1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]benzoic acid is CC(C)CNC(=O)C(C)Nc1ccc(C(=O)O)c(N)c1.
What is the InChIKey of 2-amino-4-[[1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]benzoic acid?
The InChIKey is ZVBDPTBKLURPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-8(2)7-16-13(18)9(3)17-10-4-5-11(14(19)20)12(15)6-10/h4-6,8-9,17H,7,15H2,1-3H3,(H,16,18)(H,19,20).
What are the key properties of 2-amino-4-[[1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]benzoic acid?
2-amino-4-[[1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]benzoic acid has a molecular weight of 279.34 g/mol, XLogP of 1.54, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[[1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]benzoic acid is sourced from PubChem (CID 104500881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).