2-[[4-[(3-amino-2,2-dimethylpropanoyl)amino]benzoyl]amino]acetic acid

C14H19N3O4 — CID 115426496

IUPAC2-[[4-[(3-amino-2,2-dimethylpropanoyl)amino]benzoyl]amino]acetic acid
SMILESCC(C)(CN)C(=O)Nc1ccc(C(=O)NCC(=O)O)cc1
InChIInChI=1S/C14H19N3O4/c1-14(2,8-15)13(21)17-10-5-3-9(4-6-10)12(20)16-7-11(18)19/h3-6H,7-8,15H2,1-2H3,(H,16,20)(H,17,21)(H,18,19)
InChIKeyJETMKWWSQJZYSY-UHFFFAOYSA-N
MW293.32 g/mol
LogP0.42
Rot. Bonds6

About 2-[[4-[(3-amino-2,2-dimethylpropanoyl)amino]benzoyl]amino]acetic acid

2-[[4-[(3-amino-2,2-dimethylpropanoyl)amino]benzoyl]amino]acetic acid (PubChem CID 115426496) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 2-[[4-[(3-amino-2,2-dimethylpropanoyl)amino]benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[(3-amino-2,2-dimethylpropanoyl)amino]benzoyl]amino]acetic acid
PubChem CID115426496
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name2-[[4-[(3-amino-2,2-dimethylpropanoyl)amino]benzoyl]amino]acetic acid
SMILESCC(C)(CN)C(=O)Nc1ccc(C(=O)NCC(=O)O)cc1
InChIInChI=1S/C14H19N3O4/c1-14(2,8-15)13(21)17-10-5-3-9(4-6-10)12(20)16-7-11(18)19/h3-6H,7-8,15H2,1-2H3,(H,16,20)(H,17,21)(H,18,19)
InChIKeyJETMKWWSQJZYSY-UHFFFAOYSA-N
XLogP0.42
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 50.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-[[2-methyl-2-(2-methylphenyl)propanoyl]amino]benzoyl]amino]acetic acid
CID 119220473
2-[[2-[(4-acetamidobenzoyl)amino]acetyl]amino]acetic acid
CID 43465277
2-[[4-(dimethylcarbamoylamino)benzoyl]amino]acetic acid
CID 61196082
methyl N-[4-[(3-amino-2,2-dimethylpropanoyl)amino]phenyl]carbamate
CID 81490095
4-(carboxymethylcarbamoyl)benzoic acid
CID 166957862
2-[[4-[(3,4-diaminobenzoyl)amino]benzoyl]amino]acetic acid
CID 142911227
2-[[4-(2-methylbutanoylamino)benzoyl]amino]acetic acid
CID 24694310
5-[(3-amino-2,2-dimethylpropanoyl)amino]benzene-1,3-dicarboxylic acid
CID 115426556
2-[[4-[3-(2-methoxyethoxy)propanoylamino]benzoyl]amino]acetic acid
CID 119220498
3-amino-2,2-dimethyl-N-(4-nitrophenyl)propanamide
CID 113307498
(Z)-4-[4-(carboxymethylcarbamoyl)anilino]-4-oxobut-2-enoic acid
CID 54609782
3-amino-N-[4-(2-hydroxyethyl)phenyl]-2,2-dimethylpropanamide;hydrochloride
CID 119705445

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3-amino-2,2-dimethylpropanoyl)amino]benzoyl]amino]acetic acid?
The IUPAC name of 2-[[4-[(3-amino-2,2-dimethylpropanoyl)amino]benzoyl]amino]acetic acid (CID 115426496) is 2-[[4-[(3-amino-2,2-dimethylpropanoyl)amino]benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-[(3-amino-2,2-dimethylpropanoyl)amino]benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[4-[(3-amino-2,2-dimethylpropanoyl)amino]benzoyl]amino]acetic acid is CC(C)(CN)C(=O)Nc1ccc(C(=O)NCC(=O)O)cc1.
What is the InChIKey of 2-[[4-[(3-amino-2,2-dimethylpropanoyl)amino]benzoyl]amino]acetic acid?
The InChIKey is JETMKWWSQJZYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-14(2,8-15)13(21)17-10-5-3-9(4-6-10)12(20)16-7-11(18)19/h3-6H,7-8,15H2,1-2H3,(H,16,20)(H,17,21)(H,18,19).
What are the key properties of 2-[[4-[(3-amino-2,2-dimethylpropanoyl)amino]benzoyl]amino]acetic acid?
2-[[4-[(3-amino-2,2-dimethylpropanoyl)amino]benzoyl]amino]acetic acid has a molecular weight of 293.32 g/mol, XLogP of 0.42, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(3-amino-2,2-dimethylpropanoyl)amino]benzoyl]amino]acetic acid is sourced from PubChem (CID 115426496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).