3-[[(2-amino-3,3-dimethylbutanoyl)amino]methyl]benzoic acid

C14H20N2O3 — CID 76894229

IUPAC3-[[(2-amino-3,3-dimethylbutanoyl)amino]methyl]benzoic acid
SMILESCC(C)(C)C(N)C(=O)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C14H20N2O3/c1-14(2,3)11(15)12(17)16-8-9-5-4-6-10(7-9)13(18)19/h4-7,11H,8,15H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyHZRSBKIXPBUHQJ-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.37
Rot. Bonds4

About 3-[[(2-amino-3,3-dimethylbutanoyl)amino]methyl]benzoic acid

3-[[(2-amino-3,3-dimethylbutanoyl)amino]methyl]benzoic acid (PubChem CID 76894229) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 3-[[(2-amino-3,3-dimethylbutanoyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(2-amino-3,3-dimethylbutanoyl)amino]methyl]benzoic acid
PubChem CID76894229
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name3-[[(2-amino-3,3-dimethylbutanoyl)amino]methyl]benzoic acid
SMILESCC(C)(C)C(N)C(=O)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C14H20N2O3/c1-14(2,3)11(15)12(17)16-8-9-5-4-6-10(7-9)13(18)19/h4-7,11H,8,15H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyHZRSBKIXPBUHQJ-UHFFFAOYSA-N
XLogP1.37
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-3,3-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide;hydrochloride
CID 119679736
2-amino-N-[(3-cyanophenyl)methyl]-3,3-dimethylbutanamide
CID 76887376
3-[[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]methyl]benzoic acid
CID 107471779
3-[[[(2S,3S)-2-amino-3-methylpentanoyl]amino]methyl]benzoic acid
CID 61161892
3-[[(3-amino-2-methoxypropanoyl)amino]methyl]benzoic acid
CID 114145034
(2S)-2-amino-N-[(3-butoxyphenyl)methyl]-3,3-dimethylbutanamide
CID 119714525
(2S)-2-amino-N-[[3-(2-amino-2-oxoethoxy)phenyl]methyl]-3,3-dimethylbutanamide;hydrochloride
CID 119746713
(2S)-2-amino-N-[[3-(2,2-difluoroethoxy)phenyl]methyl]-3,3-dimethylbutanamide
CID 119769412
(2S)-2-amino-3,3-dimethyl-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]butanamide
CID 119744700
methyl 2-[3-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]phenoxy]acetate;hydrochloride
CID 119787116
N-[3-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydrochloride
CID 119743712
(2S)-2-amino-N-[1-(benzylamino)-1-oxopropan-2-yl]-3,3-dimethylbutanamide
CID 119750973

Frequently Asked Questions

What is the IUPAC name of 3-[[(2-amino-3,3-dimethylbutanoyl)amino]methyl]benzoic acid?
The IUPAC name of 3-[[(2-amino-3,3-dimethylbutanoyl)amino]methyl]benzoic acid (CID 76894229) is 3-[[(2-amino-3,3-dimethylbutanoyl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[(2-amino-3,3-dimethylbutanoyl)amino]methyl]benzoic acid?
The canonical SMILES for 3-[[(2-amino-3,3-dimethylbutanoyl)amino]methyl]benzoic acid is CC(C)(C)C(N)C(=O)NCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[(2-amino-3,3-dimethylbutanoyl)amino]methyl]benzoic acid?
The InChIKey is HZRSBKIXPBUHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-14(2,3)11(15)12(17)16-8-9-5-4-6-10(7-9)13(18)19/h4-7,11H,8,15H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 3-[[(2-amino-3,3-dimethylbutanoyl)amino]methyl]benzoic acid?
3-[[(2-amino-3,3-dimethylbutanoyl)amino]methyl]benzoic acid has a molecular weight of 264.32 g/mol, XLogP of 1.37, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-amino-3,3-dimethylbutanoyl)amino]methyl]benzoic acid is sourced from PubChem (CID 76894229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).