4-[(benzylamino)-carboxymethyl]benzoic acid

C16H15NO4 — CID 10085320

IUPAC4-[(benzylamino)-carboxymethyl]benzoic acid
SMILESO=C(O)c1ccc(C(NCc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C16H15NO4/c18-15(19)13-8-6-12(7-9-13)14(16(20)21)17-10-11-4-2-1-3-5-11/h1-9,14,17H,10H2,(H,18,19)(H,20,21)
InChIKeyJZBMAECGDWTENL-UHFFFAOYSA-N
MW285.30 g/mol
LogP2.30
Rot. Bonds6

About 4-[(benzylamino)-carboxymethyl]benzoic acid

4-[(benzylamino)-carboxymethyl]benzoic acid (PubChem CID 10085320) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is 4-[(benzylamino)-carboxymethyl]benzoic acid.

Molecular Properties

Compound Name4-[(benzylamino)-carboxymethyl]benzoic acid
PubChem CID10085320
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Name4-[(benzylamino)-carboxymethyl]benzoic acid
SMILESO=C(O)c1ccc(C(NCc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C16H15NO4/c18-15(19)13-8-6-12(7-9-13)14(16(20)21)17-10-11-4-2-1-3-5-11/h1-9,14,17H,10H2,(H,18,19)(H,20,21)
InChIKeyJZBMAECGDWTENL-UHFFFAOYSA-N
XLogP2.30
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(benzylamino)-2-(4-methylphenyl)acetic acid
CID 10587129
2-(benzylamino)-2-(4-cyclopropylphenyl)acetic acid
CID 79972990
(2R)-2-(benzylamino)-2-(4-methoxyphenyl)acetic acid
CID 10612160
(2S)-2-[[4-(aminomethyl)phenyl]methylamino]-2-phenylacetic acid
CID 68782379
2-[(4-methylphenyl)methylamino]-2-phenylacetic acid
CID 55036353
2-(benzylamino)-2-(3,4-difluorophenyl)acetic acid
CID 60992267
2-(benzylamino)-2-(3-chloro-4-methylphenyl)acetic acid
CID 106817664
N-benzyl-2-(benzylamino)-2-phenylacetamide
CID 3577871
2-(benzylamino)-2-[4-(difluoromethyl)phenyl]acetamide
CID 115524447
2-(furan-3-ylmethylamino)-2-phenylacetic acid
CID 63204557
(2R)-2-(benzylamino)-2-(4-methylphenyl)acetamide
CID 10824853
(2S)-2-[(4-cyclobutylphenyl)methylamino]-2-phenylacetic acid
CID 122038518

Frequently Asked Questions

What is the IUPAC name of 4-[(benzylamino)-carboxymethyl]benzoic acid?
The IUPAC name of 4-[(benzylamino)-carboxymethyl]benzoic acid (CID 10085320) is 4-[(benzylamino)-carboxymethyl]benzoic acid.
What is the SMILES notation for 4-[(benzylamino)-carboxymethyl]benzoic acid?
The canonical SMILES for 4-[(benzylamino)-carboxymethyl]benzoic acid is O=C(O)c1ccc(C(NCc2ccccc2)C(=O)O)cc1.
What is the InChIKey of 4-[(benzylamino)-carboxymethyl]benzoic acid?
The InChIKey is JZBMAECGDWTENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4/c18-15(19)13-8-6-12(7-9-13)14(16(20)21)17-10-11-4-2-1-3-5-11/h1-9,14,17H,10H2,(H,18,19)(H,20,21).
What are the key properties of 4-[(benzylamino)-carboxymethyl]benzoic acid?
4-[(benzylamino)-carboxymethyl]benzoic acid has a molecular weight of 285.30 g/mol, XLogP of 2.30, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(benzylamino)-carboxymethyl]benzoic acid is sourced from PubChem (CID 10085320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).