2-(4-acetylanilino)-3-methoxypropanoic acid

C12H15NO4 — CID 112518179

IUPAC2-(4-acetylanilino)-3-methoxypropanoic acid
SMILESCOCC(Nc1ccc(C(C)=O)cc1)C(=O)O
InChIInChI=1S/C12H15NO4/c1-8(14)9-3-5-10(6-4-9)13-11(7-17-2)12(15)16/h3-6,11,13H,7H2,1-2H3,(H,15,16)
InChIKeyBQXNNFTWGDUZTO-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.40
Rot. Bonds6

About 2-(4-acetylanilino)-3-methoxypropanoic acid

2-(4-acetylanilino)-3-methoxypropanoic acid (PubChem CID 112518179) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 2-(4-acetylanilino)-3-methoxypropanoic acid.

Molecular Properties

Compound Name2-(4-acetylanilino)-3-methoxypropanoic acid
PubChem CID112518179
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name2-(4-acetylanilino)-3-methoxypropanoic acid
SMILESCOCC(Nc1ccc(C(C)=O)cc1)C(=O)O
InChIInChI=1S/C12H15NO4/c1-8(14)9-3-5-10(6-4-9)13-11(7-17-2)12(15)16/h3-6,11,13H,7H2,1-2H3,(H,15,16)
InChIKeyBQXNNFTWGDUZTO-UHFFFAOYSA-N
XLogP1.40
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methoxy-2-(4-phenylanilino)propanoic acid
CID 103230384
1-[4-(1-methoxypropan-2-ylamino)phenyl]ethanone
CID 115576830
3-methoxy-2-(pyridin-4-ylamino)propanoic acid
CID 81078676
3-methoxy-2-(4-sulfamoylanilino)propanoic acid
CID 81079040
3-methoxy-2-(thiophen-3-ylamino)propanoic acid
CID 103255779
2-(3-bromo-5-methylanilino)-3-methoxypropanoic acid
CID 107584256
2-(4-bromo-3-methoxyanilino)-3-methoxypropanoic acid
CID 103261943
2-(3-chloro-4-methoxyanilino)-3-methoxypropanoic acid
CID 112519196
2-(4-methoxycarbonylanilino)butanedioic acid
CID 59772127
(2S)-2-benzamido-3-methoxypropanoic acid
CID 54400188
2-[(4-bromobenzoyl)amino]-3-methoxypropanoic acid
CID 81076799
3-methoxy-2-[(6-nitro-3-pyridinyl)amino]propanoic acid
CID 81078858

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylanilino)-3-methoxypropanoic acid?
The IUPAC name of 2-(4-acetylanilino)-3-methoxypropanoic acid (CID 112518179) is 2-(4-acetylanilino)-3-methoxypropanoic acid.
What is the SMILES notation for 2-(4-acetylanilino)-3-methoxypropanoic acid?
The canonical SMILES for 2-(4-acetylanilino)-3-methoxypropanoic acid is COCC(Nc1ccc(C(C)=O)cc1)C(=O)O.
What is the InChIKey of 2-(4-acetylanilino)-3-methoxypropanoic acid?
The InChIKey is BQXNNFTWGDUZTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-8(14)9-3-5-10(6-4-9)13-11(7-17-2)12(15)16/h3-6,11,13H,7H2,1-2H3,(H,15,16).
What are the key properties of 2-(4-acetylanilino)-3-methoxypropanoic acid?
2-(4-acetylanilino)-3-methoxypropanoic acid has a molecular weight of 237.25 g/mol, XLogP of 1.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylanilino)-3-methoxypropanoic acid is sourced from PubChem (CID 112518179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).