2-[[(1-carboxy-3-methylbutyl)amino]methyl]benzoic acid

C14H19NO4 — CID 66527773

IUPAC2-[[(1-carboxy-3-methylbutyl)amino]methyl]benzoic acid
SMILESCC(C)CC(NCc1ccccc1C(=O)O)C(=O)O
InChIInChI=1S/C14H19NO4/c1-9(2)7-12(14(18)19)15-8-10-5-3-4-6-11(10)13(16)17/h3-6,9,12,15H,7-8H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyBEWDDYASMNPTPU-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.97
Rot. Bonds7

About 2-[[(1-carboxy-3-methylbutyl)amino]methyl]benzoic acid

2-[[(1-carboxy-3-methylbutyl)amino]methyl]benzoic acid (PubChem CID 66527773) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 2-[[(1-carboxy-3-methylbutyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[(1-carboxy-3-methylbutyl)amino]methyl]benzoic acid
PubChem CID66527773
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name2-[[(1-carboxy-3-methylbutyl)amino]methyl]benzoic acid
SMILESCC(C)CC(NCc1ccccc1C(=O)O)C(=O)O
InChIInChI=1S/C14H19NO4/c1-9(2)7-12(14(18)19)15-8-10-5-3-4-6-11(10)13(16)17/h3-6,9,12,15H,7-8H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyBEWDDYASMNPTPU-UHFFFAOYSA-N
XLogP1.97
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]methyl]benzoic acid
CID 103245773
2-[[[4-methyl-1-[[4-methyl-1-[(4-methyl-1-oxopentan-2-yl)amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]methyl]benzoic acid
CID 22569061
2-[(5-methylhexan-2-ylamino)methyl]benzoic acid
CID 103252215
2-[(1-hydroxypropan-2-ylamino)methyl]benzoic acid
CID 103238312
4-methyl-2-[[2-[(2-methylphenyl)methoxy]phenyl]methylamino]pentanoic acid
CID 66528381
2-[(but-3-en-2-ylamino)methyl]benzoic acid
CID 103264945
(2R)-2-(1-benzothiophen-3-ylmethylamino)-4-methylpentanoic acid
CID 94550244
(2R)-4-methyl-2-[(5-phenylfuran-2-yl)methylamino]pentanoic acid
CID 95003395
2-[[[(1S)-1-(4-methylphenyl)ethyl]amino]methyl]benzoic acid
CID 103258886
(2S)-2-[(2,5-dimethylphenyl)methylamino]-4-methylpentanoic acid
CID 120510814
2-[[[(1R)-1-(2-methylphenyl)ethyl]amino]methyl]benzoic acid
CID 103258145
(2S)-2-[(2-chlorothiophen-3-yl)methylamino]-4-methylpentanoic acid
CID 120510918

Frequently Asked Questions

What is the IUPAC name of 2-[[(1-carboxy-3-methylbutyl)amino]methyl]benzoic acid?
The IUPAC name of 2-[[(1-carboxy-3-methylbutyl)amino]methyl]benzoic acid (CID 66527773) is 2-[[(1-carboxy-3-methylbutyl)amino]methyl]benzoic acid.
What is the SMILES notation for 2-[[(1-carboxy-3-methylbutyl)amino]methyl]benzoic acid?
The canonical SMILES for 2-[[(1-carboxy-3-methylbutyl)amino]methyl]benzoic acid is CC(C)CC(NCc1ccccc1C(=O)O)C(=O)O.
What is the InChIKey of 2-[[(1-carboxy-3-methylbutyl)amino]methyl]benzoic acid?
The InChIKey is BEWDDYASMNPTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-9(2)7-12(14(18)19)15-8-10-5-3-4-6-11(10)13(16)17/h3-6,9,12,15H,7-8H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2-[[(1-carboxy-3-methylbutyl)amino]methyl]benzoic acid?
2-[[(1-carboxy-3-methylbutyl)amino]methyl]benzoic acid has a molecular weight of 265.31 g/mol, XLogP of 1.97, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1-carboxy-3-methylbutyl)amino]methyl]benzoic acid is sourced from PubChem (CID 66527773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).