2-(butanoylamino)-2-(3-methoxyphenyl)acetic acid

C13H17NO4 — CID 112508886

IUPAC2-(butanoylamino)-2-(3-methoxyphenyl)acetic acid
SMILESCCCC(=O)NC(C(=O)O)c1cccc(OC)c1
InChIInChI=1S/C13H17NO4/c1-3-5-11(15)14-12(13(16)17)9-6-4-7-10(8-9)18-2/h4,6-8,12H,3,5H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyVLCDWEMDHZQNBV-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.74
Rot. Bonds6

About 2-(butanoylamino)-2-(3-methoxyphenyl)acetic acid

2-(butanoylamino)-2-(3-methoxyphenyl)acetic acid (PubChem CID 112508886) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-(butanoylamino)-2-(3-methoxyphenyl)acetic acid.

Molecular Properties

Compound Name2-(butanoylamino)-2-(3-methoxyphenyl)acetic acid
PubChem CID112508886
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name2-(butanoylamino)-2-(3-methoxyphenyl)acetic acid
SMILESCCCC(=O)NC(C(=O)O)c1cccc(OC)c1
InChIInChI=1S/C13H17NO4/c1-3-5-11(15)14-12(13(16)17)9-6-4-7-10(8-9)18-2/h4,6-8,12H,3,5H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyVLCDWEMDHZQNBV-UHFFFAOYSA-N
XLogP1.74
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1S)-1-(3-methoxyphenyl)ethyl]butanamide
CID 40636094
2-(methoxycarbonylamino)-2-(3-methoxyphenyl)acetic acid
CID 22707097
N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]butanamide
CID 112510090
2-[3-(3,5-dimethoxyphenyl)propanoylamino]-2-phenylacetic acid
CID 119113378
(2R)-2-[3-(3,5-dimethoxyphenyl)propanoylamino]-2-phenylacetic acid
CID 119367695
3-(3-methoxyphenyl)-3-(propanoylamino)propanoic acid
CID 112508887
N-[1-(3-methoxyphenyl)propan-2-yl]butanamide
CID 174918913
N-[(2R)-1-(3-methoxyphenyl)propan-2-yl]butanamide
CID 174918939
2-(3-methoxyphenyl)hexan-3-one
CID 83047977
2-[2-(dimethylamino)ethylamino]-2-(3-methoxyphenyl)acetic acid
CID 54894700
2,2-bis(3-methoxyphenyl)acetic acid
CID 67016131
(2S)-2-(3-methoxyphenyl)-2-[[1-(4-methoxyphenyl)cyclopropanecarbonyl]amino]acetic acid
CID 178099809

Frequently Asked Questions

What is the IUPAC name of 2-(butanoylamino)-2-(3-methoxyphenyl)acetic acid?
The IUPAC name of 2-(butanoylamino)-2-(3-methoxyphenyl)acetic acid (CID 112508886) is 2-(butanoylamino)-2-(3-methoxyphenyl)acetic acid.
What is the SMILES notation for 2-(butanoylamino)-2-(3-methoxyphenyl)acetic acid?
The canonical SMILES for 2-(butanoylamino)-2-(3-methoxyphenyl)acetic acid is CCCC(=O)NC(C(=O)O)c1cccc(OC)c1.
What is the InChIKey of 2-(butanoylamino)-2-(3-methoxyphenyl)acetic acid?
The InChIKey is VLCDWEMDHZQNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-3-5-11(15)14-12(13(16)17)9-6-4-7-10(8-9)18-2/h4,6-8,12H,3,5H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-(butanoylamino)-2-(3-methoxyphenyl)acetic acid?
2-(butanoylamino)-2-(3-methoxyphenyl)acetic acid has a molecular weight of 251.28 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butanoylamino)-2-(3-methoxyphenyl)acetic acid is sourced from PubChem (CID 112508886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).