4-[[(1-amino-3-methyl-1-oxobutan-2-yl)amino]methyl]benzoic acid

C13H18N2O3 — CID 106344350

IUPAC4-[[(1-amino-3-methyl-1-oxobutan-2-yl)amino]methyl]benzoic acid
SMILESCC(C)C(NCc1ccc(C(=O)O)cc1)C(N)=O
InChIInChI=1S/C13H18N2O3/c1-8(2)11(12(14)16)15-7-9-3-5-10(6-4-9)13(17)18/h3-6,8,11,15H,7H2,1-2H3,(H2,14,16)(H,17,18)
InChIKeyZVUAXZSXNQSNCP-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.98
Rot. Bonds6

About 4-[[(1-amino-3-methyl-1-oxobutan-2-yl)amino]methyl]benzoic acid

4-[[(1-amino-3-methyl-1-oxobutan-2-yl)amino]methyl]benzoic acid (PubChem CID 106344350) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 4-[[(1-amino-3-methyl-1-oxobutan-2-yl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(1-amino-3-methyl-1-oxobutan-2-yl)amino]methyl]benzoic acid
PubChem CID106344350
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name4-[[(1-amino-3-methyl-1-oxobutan-2-yl)amino]methyl]benzoic acid
SMILESCC(C)C(NCc1ccc(C(=O)O)cc1)C(N)=O
InChIInChI=1S/C13H18N2O3/c1-8(2)11(12(14)16)15-7-9-3-5-10(6-4-9)13(17)18/h3-6,8,11,15H,7H2,1-2H3,(H2,14,16)(H,17,18)
InChIKeyZVUAXZSXNQSNCP-UHFFFAOYSA-N
XLogP0.98
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzoic acid
CID 124594633
4-[(pentan-3-ylamino)methyl]benzoic acid
CID 62216407
4-[[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]amino]methyl]benzoic acid
CID 87783224
(2R)-3-methyl-2-[[4-(trifluoromethyl)phenyl]methylamino]butanoic acid
CID 93056728
3-methyl-2-[(4-phenylphenyl)methylamino]butanoic acid
CID 43468629
4-[[[2-(aminomethyl)-3-methylbutanoyl]amino]methyl]benzoic acid
CID 65227428
4-[[[(1R)-2-methyl-1-phenylpropyl]amino]methyl]benzamide
CID 34716636
3-methyl-2-[(4-phenylphenyl)methylamino]pentanamide
CID 77328442
4-[(pent-1-yn-3-ylamino)methyl]benzoic acid
CID 106225116
methyl (2S)-2-[(4-tert-butylphenyl)methylamino]-3-methylbutanoate
CID 43386442
4-[[(4-methoxy-4-oxobutan-2-yl)amino]methyl]benzoic acid
CID 114283698
(2S)-3-methyl-2-[[4-(trifluoromethoxy)phenyl]methylamino]butanoic acid
CID 120510495

Frequently Asked Questions

What is the IUPAC name of 4-[[(1-amino-3-methyl-1-oxobutan-2-yl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[(1-amino-3-methyl-1-oxobutan-2-yl)amino]methyl]benzoic acid (CID 106344350) is 4-[[(1-amino-3-methyl-1-oxobutan-2-yl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(1-amino-3-methyl-1-oxobutan-2-yl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[(1-amino-3-methyl-1-oxobutan-2-yl)amino]methyl]benzoic acid is CC(C)C(NCc1ccc(C(=O)O)cc1)C(N)=O.
What is the InChIKey of 4-[[(1-amino-3-methyl-1-oxobutan-2-yl)amino]methyl]benzoic acid?
The InChIKey is ZVUAXZSXNQSNCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-8(2)11(12(14)16)15-7-9-3-5-10(6-4-9)13(17)18/h3-6,8,11,15H,7H2,1-2H3,(H2,14,16)(H,17,18).
What are the key properties of 4-[[(1-amino-3-methyl-1-oxobutan-2-yl)amino]methyl]benzoic acid?
4-[[(1-amino-3-methyl-1-oxobutan-2-yl)amino]methyl]benzoic acid has a molecular weight of 250.30 g/mol, XLogP of 0.98, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1-amino-3-methyl-1-oxobutan-2-yl)amino]methyl]benzoic acid is sourced from PubChem (CID 106344350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).