2-[4-phenylmethoxybutanoyl(propan-2-yl)amino]acetic acid

C16H23NO4 — CID 119198503

IUPAC2-[4-phenylmethoxybutanoyl(propan-2-yl)amino]acetic acid
SMILESCC(C)N(CC(=O)O)C(=O)CCCOCc1ccccc1
InChIInChI=1S/C16H23NO4/c1-13(2)17(11-16(19)20)15(18)9-6-10-21-12-14-7-4-3-5-8-14/h3-5,7-8,13H,6,9-12H2,1-2H3,(H,19,20)
InChIKeySQJMMBGGVKVKAU-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.31
Rot. Bonds9

About 2-[4-phenylmethoxybutanoyl(propan-2-yl)amino]acetic acid

2-[4-phenylmethoxybutanoyl(propan-2-yl)amino]acetic acid (PubChem CID 119198503) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 2-[4-phenylmethoxybutanoyl(propan-2-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[4-phenylmethoxybutanoyl(propan-2-yl)amino]acetic acid
PubChem CID119198503
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name2-[4-phenylmethoxybutanoyl(propan-2-yl)amino]acetic acid
SMILESCC(C)N(CC(=O)O)C(=O)CCCOCc1ccccc1
InChIInChI=1S/C16H23NO4/c1-13(2)17(11-16(19)20)15(18)9-6-10-21-12-14-7-4-3-5-8-14/h3-5,7-8,13H,6,9-12H2,1-2H3,(H,19,20)
InChIKeySQJMMBGGVKVKAU-UHFFFAOYSA-N
XLogP2.31
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-ethoxybutanoyl(propan-2-yl)amino]acetic acid
CID 78980705
2-[4-(2-methylphenoxy)butanoyl-propan-2-ylamino]acetic acid
CID 60832572
2-[[2-(2-phenylmethoxyphenoxy)acetyl]-propan-2-ylamino]acetic acid
CID 119198036
4-(2-phenylmethoxyethoxy)butanoic acid
CID 155072083
N-methyl-4-phenylmethoxy-N-[(1S)-1-pyridin-4-ylethyl]butanamide
CID 94347343
(2S)-2-(methylamino)-6-phenylmethoxyhexan-3-one
CID 165468105
N-methoxy-N-methyl-8-phenylmethoxyoctanamide
CID 169498132
2-[benzyl(4-ethoxybutanoyl)amino]acetic acid
CID 119196973
N-benzyl-4-(2-ethoxyphenoxy)-N-propan-2-ylbutanamide
CID 55377741
3-[4-phenylbutanoyl(propan-2-yl)amino]propanoic acid
CID 60830563
2-[3-(2,6-dimethylphenoxy)propanoyl-propan-2-ylamino]acetic acid
CID 60831350
3-methyl-6-phenylmethoxyhexan-2-one
CID 15686946

Frequently Asked Questions

What is the IUPAC name of 2-[4-phenylmethoxybutanoyl(propan-2-yl)amino]acetic acid?
The IUPAC name of 2-[4-phenylmethoxybutanoyl(propan-2-yl)amino]acetic acid (CID 119198503) is 2-[4-phenylmethoxybutanoyl(propan-2-yl)amino]acetic acid.
What is the SMILES notation for 2-[4-phenylmethoxybutanoyl(propan-2-yl)amino]acetic acid?
The canonical SMILES for 2-[4-phenylmethoxybutanoyl(propan-2-yl)amino]acetic acid is CC(C)N(CC(=O)O)C(=O)CCCOCc1ccccc1.
What is the InChIKey of 2-[4-phenylmethoxybutanoyl(propan-2-yl)amino]acetic acid?
The InChIKey is SQJMMBGGVKVKAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-13(2)17(11-16(19)20)15(18)9-6-10-21-12-14-7-4-3-5-8-14/h3-5,7-8,13H,6,9-12H2,1-2H3,(H,19,20).
What are the key properties of 2-[4-phenylmethoxybutanoyl(propan-2-yl)amino]acetic acid?
2-[4-phenylmethoxybutanoyl(propan-2-yl)amino]acetic acid has a molecular weight of 293.36 g/mol, XLogP of 2.31, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-phenylmethoxybutanoyl(propan-2-yl)amino]acetic acid is sourced from PubChem (CID 119198503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).