2-[[4-(acetamidomethyl)benzoyl]-methylamino]propanoic acid

C14H18N2O4 — CID 62626378

IUPAC2-[[4-(acetamidomethyl)benzoyl]-methylamino]propanoic acid
SMILESCC(=O)NCc1ccc(C(=O)N(C)C(C)C(=O)O)cc1
InChIInChI=1S/C14H18N2O4/c1-9(14(19)20)16(3)13(18)12-6-4-11(5-7-12)8-15-10(2)17/h4-7,9H,8H2,1-3H3,(H,15,17)(H,19,20)
InChIKeyYSIMONMSTMWDDH-UHFFFAOYSA-N
MW278.31 g/mol
LogP0.87
Rot. Bonds5

About 2-[[4-(acetamidomethyl)benzoyl]-methylamino]propanoic acid

2-[[4-(acetamidomethyl)benzoyl]-methylamino]propanoic acid (PubChem CID 62626378) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 2-[[4-(acetamidomethyl)benzoyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[[4-(acetamidomethyl)benzoyl]-methylamino]propanoic acid
PubChem CID62626378
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name2-[[4-(acetamidomethyl)benzoyl]-methylamino]propanoic acid
SMILESCC(=O)NCc1ccc(C(=O)N(C)C(C)C(=O)O)cc1
InChIInChI=1S/C14H18N2O4/c1-9(14(19)20)16(3)13(18)12-6-4-11(5-7-12)8-15-10(2)17/h4-7,9H,8H2,1-3H3,(H,15,17)(H,19,20)
InChIKeyYSIMONMSTMWDDH-UHFFFAOYSA-N
XLogP0.87
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-acetylbenzoyl)-methylamino]propanoic acid
CID 119208794
4-(acetamidomethyl)benzoyl chloride
CID 13131539
4-(acetamidomethyl)benzoate
CID 4573914
4-(acetamidomethyl)-N-[2-(methylamino)propyl]benzamide;hydrochloride
CID 120830510
(2S,3S)-2-[[4-(acetamidomethyl)benzoyl]amino]-3-methylpentanoic acid
CID 92943759
N-[[4-[(1-hydroxyethylamino)methyl]phenyl]methyl]acetamide
CID 170399576
(2S)-2-[[4-[4-[(4-butylphenyl)carbamoylamino]phenyl]benzoyl]-methylamino]propanoic acid
CID 59150995
2-[(3,4-dimethylbenzoyl)-methylamino]propanoic acid
CID 62628336
(2S)-2-[[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]-methylamino]propanoic acid
CID 125151546
4-(acetamidomethyl)-N-[[4-(diethylcarbamoyl)phenyl]methyl]benzamide
CID 39020952
4-(acetamidomethyl)-N-ethylbenzamide
CID 20648409
N-[(4-anilinophenyl)methyl]acetamide
CID 11853463

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(acetamidomethyl)benzoyl]-methylamino]propanoic acid?
The IUPAC name of 2-[[4-(acetamidomethyl)benzoyl]-methylamino]propanoic acid (CID 62626378) is 2-[[4-(acetamidomethyl)benzoyl]-methylamino]propanoic acid.
What is the SMILES notation for 2-[[4-(acetamidomethyl)benzoyl]-methylamino]propanoic acid?
The canonical SMILES for 2-[[4-(acetamidomethyl)benzoyl]-methylamino]propanoic acid is CC(=O)NCc1ccc(C(=O)N(C)C(C)C(=O)O)cc1.
What is the InChIKey of 2-[[4-(acetamidomethyl)benzoyl]-methylamino]propanoic acid?
The InChIKey is YSIMONMSTMWDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-9(14(19)20)16(3)13(18)12-6-4-11(5-7-12)8-15-10(2)17/h4-7,9H,8H2,1-3H3,(H,15,17)(H,19,20).
What are the key properties of 2-[[4-(acetamidomethyl)benzoyl]-methylamino]propanoic acid?
2-[[4-(acetamidomethyl)benzoyl]-methylamino]propanoic acid has a molecular weight of 278.31 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(acetamidomethyl)benzoyl]-methylamino]propanoic acid is sourced from PubChem (CID 62626378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).