2-amino-4-[[3-(2-methylpropylamino)-3-oxopropyl]amino]benzoic acid

C14H21N3O3 — CID 104500891

IUPAC2-amino-4-[[3-(2-methylpropylamino)-3-oxopropyl]amino]benzoic acid
SMILESCC(C)CNC(=O)CCNc1ccc(C(=O)O)c(N)c1
InChIInChI=1S/C14H21N3O3/c1-9(2)8-17-13(18)5-6-16-10-3-4-11(14(19)20)12(15)7-10/h3-4,7,9,16H,5-6,8,15H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyVKFLAKGJFURBMS-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.54
Rot. Bonds7

About 2-amino-4-[[3-(2-methylpropylamino)-3-oxopropyl]amino]benzoic acid

2-amino-4-[[3-(2-methylpropylamino)-3-oxopropyl]amino]benzoic acid (PubChem CID 104500891) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-amino-4-[[3-(2-methylpropylamino)-3-oxopropyl]amino]benzoic acid.

Molecular Properties

Compound Name2-amino-4-[[3-(2-methylpropylamino)-3-oxopropyl]amino]benzoic acid
PubChem CID104500891
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name2-amino-4-[[3-(2-methylpropylamino)-3-oxopropyl]amino]benzoic acid
SMILESCC(C)CNC(=O)CCNc1ccc(C(=O)O)c(N)c1
InChIInChI=1S/C14H21N3O3/c1-9(2)8-17-13(18)5-6-16-10-3-4-11(14(19)20)12(15)7-10/h3-4,7,9,16H,5-6,8,15H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyVKFLAKGJFURBMS-UHFFFAOYSA-N
XLogP1.54
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
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'}

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Related Compounds

2-amino-4-[[2-(2-methylpropylamino)-2-oxoethyl]amino]benzoic acid
CID 104500875
2-amino-4-[(3-amino-3-oxopropyl)amino]benzoic acid
CID 104500261
3-(3-bromo-4-carbamothioylanilino)-N-(2-methylpropyl)propanamide
CID 107278080
2-amino-4-[[1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]benzoic acid
CID 104500881
2-amino-4-(2-hydroxyethylamino)benzoic acid
CID 175322504
3-[4-chloro-3-(trifluoromethyl)anilino]-N-(2-methylpropyl)propanamide
CID 109012712
2-amino-4-(2-ethoxyethylamino)benzoic acid
CID 104500034
3-fluoro-2-[[3-(2-methylpropylamino)-3-oxopropyl]amino]pyridine-4-carboxylic acid
CID 105382627
2-amino-4-(4-methylpentan-2-ylamino)benzoic acid
CID 104500250
3-(5-bromo-2-carbamothioylanilino)-N-(2-methylpropyl)propanamide
CID 114903494
2-amino-4-(benzylamino)benzoic acid
CID 104500082
2-methyl-3-[[3-(2-methylpropylamino)-3-oxopropyl]amino]-3-oxopropanoic acid
CID 114898951

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[3-(2-methylpropylamino)-3-oxopropyl]amino]benzoic acid?
The IUPAC name of 2-amino-4-[[3-(2-methylpropylamino)-3-oxopropyl]amino]benzoic acid (CID 104500891) is 2-amino-4-[[3-(2-methylpropylamino)-3-oxopropyl]amino]benzoic acid.
What is the SMILES notation for 2-amino-4-[[3-(2-methylpropylamino)-3-oxopropyl]amino]benzoic acid?
The canonical SMILES for 2-amino-4-[[3-(2-methylpropylamino)-3-oxopropyl]amino]benzoic acid is CC(C)CNC(=O)CCNc1ccc(C(=O)O)c(N)c1.
What is the InChIKey of 2-amino-4-[[3-(2-methylpropylamino)-3-oxopropyl]amino]benzoic acid?
The InChIKey is VKFLAKGJFURBMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-9(2)8-17-13(18)5-6-16-10-3-4-11(14(19)20)12(15)7-10/h3-4,7,9,16H,5-6,8,15H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-amino-4-[[3-(2-methylpropylamino)-3-oxopropyl]amino]benzoic acid?
2-amino-4-[[3-(2-methylpropylamino)-3-oxopropyl]amino]benzoic acid has a molecular weight of 279.34 g/mol, XLogP of 1.54, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[[3-(2-methylpropylamino)-3-oxopropyl]amino]benzoic acid is sourced from PubChem (CID 104500891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).