2-[(4-methylphenyl)methylamino]pentanedioic acid

C13H17NO4 — CID 82364145

IUPAC2-[(4-methylphenyl)methylamino]pentanedioic acid
SMILESCc1ccc(CNC(CCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C13H17NO4/c1-9-2-4-10(5-3-9)8-14-11(13(17)18)6-7-12(15)16/h2-5,11,14H,6-8H2,1H3,(H,15,16)(H,17,18)
InChIKeyFPBYVZHECRRMNH-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.40
Rot. Bonds7

About 2-[(4-methylphenyl)methylamino]pentanedioic acid

2-[(4-methylphenyl)methylamino]pentanedioic acid (PubChem CID 82364145) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methylamino]pentanedioic acid.

Molecular Properties

Compound Name2-[(4-methylphenyl)methylamino]pentanedioic acid
PubChem CID82364145
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name2-[(4-methylphenyl)methylamino]pentanedioic acid
SMILESCc1ccc(CNC(CCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C13H17NO4/c1-9-2-4-10(5-3-9)8-14-11(13(17)18)6-7-12(15)16/h2-5,11,14H,6-8H2,1H3,(H,15,16)(H,17,18)
InChIKeyFPBYVZHECRRMNH-UHFFFAOYSA-N
XLogP1.40
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[1-carboxy-5-[(4-methylphenyl)methylamino]pentyl]carbamoylamino]pentanedioic acid
CID 76666938
(2S)-2-[(3-methoxyphenyl)methylamino]pentanedioic acid
CID 10683241
(4S)-5-amino-4-[(3,4-dimethylphenyl)methylamino]-5-oxopentanoic acid
CID 67333166
2-[(4-chlorophenyl)methylamino]pentanoic acid
CID 43631664
(2S)-2-[(4-chlorophenyl)methylamino]-4-(4-methylphenyl)-4-oxobutanoic acid
CID 679892
(2S)-2-[[[(5S)-5-carboxy-5-[(4-fluorophenyl)methylamino]pentyl]-methylcarbamoyl]amino]pentanedioic acid
CID 71270693
(3S)-3-[[(1S)-1-carboxy-5-[(4-methylphenyl)methylamino]pentyl]carbamoylamino]hexanedioic acid
CID 59775612
(2R)-2-(benzylamino)hexanoic acid
CID 129366307
2-[(4-methylphenyl)methylamino]-2-phenylacetic acid
CID 55036353
(2S)-2-[[4-(4-chlorophenyl)phenyl]methylamino]hexanoic acid
CID 122044665
2-(thiophen-2-ylmethylamino)pentanedioic acid
CID 4120536
(2S)-2-(thiophen-2-ylmethylamino)pentanedioic acid
CID 10633991

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methylamino]pentanedioic acid?
The IUPAC name of 2-[(4-methylphenyl)methylamino]pentanedioic acid (CID 82364145) is 2-[(4-methylphenyl)methylamino]pentanedioic acid.
What is the SMILES notation for 2-[(4-methylphenyl)methylamino]pentanedioic acid?
The canonical SMILES for 2-[(4-methylphenyl)methylamino]pentanedioic acid is Cc1ccc(CNC(CCC(=O)O)C(=O)O)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methylamino]pentanedioic acid?
The InChIKey is FPBYVZHECRRMNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-9-2-4-10(5-3-9)8-14-11(13(17)18)6-7-12(15)16/h2-5,11,14H,6-8H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[(4-methylphenyl)methylamino]pentanedioic acid?
2-[(4-methylphenyl)methylamino]pentanedioic acid has a molecular weight of 251.28 g/mol, XLogP of 1.40, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methylamino]pentanedioic acid is sourced from PubChem (CID 82364145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).