2-[carboxymethyl-[3-(4-methylphenyl)propanoyl]amino]acetic acid

C14H17NO5 — CID 63651230

IUPAC2-[carboxymethyl-[3-(4-methylphenyl)propanoyl]amino]acetic acid
SMILESCc1ccc(CCC(=O)N(CC(=O)O)CC(=O)O)cc1
InChIInChI=1S/C14H17NO5/c1-10-2-4-11(5-3-10)6-7-12(16)15(8-13(17)18)9-14(19)20/h2-5H,6-9H2,1H3,(H,17,18)(H,19,20)
InChIKeyNBIDHPAUTLNIBD-UHFFFAOYSA-N
MW279.29 g/mol
LogP0.93
Rot. Bonds7

About 2-[carboxymethyl-[3-(4-methylphenyl)propanoyl]amino]acetic acid

2-[carboxymethyl-[3-(4-methylphenyl)propanoyl]amino]acetic acid (PubChem CID 63651230) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is 2-[carboxymethyl-[3-(4-methylphenyl)propanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[3-(4-methylphenyl)propanoyl]amino]acetic acid
PubChem CID63651230
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name2-[carboxymethyl-[3-(4-methylphenyl)propanoyl]amino]acetic acid
SMILESCc1ccc(CCC(=O)N(CC(=O)O)CC(=O)O)cc1
InChIInChI=1S/C14H17NO5/c1-10-2-4-11(5-3-10)6-7-12(16)15(8-13(17)18)9-14(19)20/h2-5H,6-9H2,1H3,(H,17,18)(H,19,20)
InChIKeyNBIDHPAUTLNIBD-UHFFFAOYSA-N
XLogP0.93
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[carboxymethyl-[3-(4-ethylphenyl)propanoyl]amino]acetic acid
CID 63645904
3-[3-hydroxypropyl-[3-(4-methylphenyl)propanoyl]amino]propanoic acid
CID 82325805
N-(2-hydroxyethyl)-3-(4-methylphenyl)-N-propylpropanamide
CID 60702090
N-(2-aminoethyl)-N-ethyl-3-(4-methylphenyl)propanamide
CID 62505147
2-[3-(4-chlorophenyl)propanoyl-(2-methylpropyl)amino]acetic acid
CID 119192835
N-(2-aminoethyl)-3-(4-methylphenyl)-N-(2-phenylethyl)propanamide;hydrochloride
CID 120884337
2-[3-(4-bromophenyl)propanoyl-(2-methoxyethyl)amino]acetic acid
CID 119348164
N-(2-bromoethyl)-3-(4-methylphenyl)-N-propylpropanamide
CID 80661193
butane;ethane;3-(4-methylphenyl)propanoic acid
CID 143489809
10-(4-methylphenyl)decanoic acid
CID 54262490
2-[3-(4-ethylsulfonylphenyl)propanoyl-propylamino]acetic acid
CID 120519625
3-[4-(4-methylphenyl)butanoyl-propylamino]propanoic acid
CID 82326079

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[3-(4-methylphenyl)propanoyl]amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-[3-(4-methylphenyl)propanoyl]amino]acetic acid (CID 63651230) is 2-[carboxymethyl-[3-(4-methylphenyl)propanoyl]amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-[3-(4-methylphenyl)propanoyl]amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-[3-(4-methylphenyl)propanoyl]amino]acetic acid is Cc1ccc(CCC(=O)N(CC(=O)O)CC(=O)O)cc1.
What is the InChIKey of 2-[carboxymethyl-[3-(4-methylphenyl)propanoyl]amino]acetic acid?
The InChIKey is NBIDHPAUTLNIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c1-10-2-4-11(5-3-10)6-7-12(16)15(8-13(17)18)9-14(19)20/h2-5H,6-9H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-[carboxymethyl-[3-(4-methylphenyl)propanoyl]amino]acetic acid?
2-[carboxymethyl-[3-(4-methylphenyl)propanoyl]amino]acetic acid has a molecular weight of 279.29 g/mol, XLogP of 0.93, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[3-(4-methylphenyl)propanoyl]amino]acetic acid is sourced from PubChem (CID 63651230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).