3-[(4-chloro-2-ethoxybenzoyl)amino]propanoic acid

C12H14ClNO4 — CID 120515164

IUPAC3-[(4-chloro-2-ethoxybenzoyl)amino]propanoic acid
SMILESCCOc1cc(Cl)ccc1C(=O)NCCC(=O)O
InChIInChI=1S/C12H14ClNO4/c1-2-18-10-7-8(13)3-4-9(10)12(17)14-6-5-11(15)16/h3-4,7H,2,5-6H2,1H3,(H,14,17)(H,15,16)
InChIKeyMKYNSRUBFCAESM-UHFFFAOYSA-N
MW271.70 g/mol
LogP1.94
Rot. Bonds6

About 3-[(4-chloro-2-ethoxybenzoyl)amino]propanoic acid

3-[(4-chloro-2-ethoxybenzoyl)amino]propanoic acid (PubChem CID 120515164) has the molecular formula C12H14ClNO4 and a molecular weight of 271.70 g/mol. Its IUPAC name is 3-[(4-chloro-2-ethoxybenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(4-chloro-2-ethoxybenzoyl)amino]propanoic acid
PubChem CID120515164
Molecular FormulaC12H14ClNO4
Molecular Weight271.70 g/mol
Exact Mass271.06
IUPAC Name3-[(4-chloro-2-ethoxybenzoyl)amino]propanoic acid
SMILESCCOc1cc(Cl)ccc1C(=O)NCCC(=O)O
InChIInChI=1S/C12H14ClNO4/c1-2-18-10-7-8(13)3-4-9(10)12(17)14-6-5-11(15)16/h3-4,7H,2,5-6H2,1H3,(H,14,17)(H,15,16)
InChIKeyMKYNSRUBFCAESM-UHFFFAOYSA-N
XLogP1.94
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-[(4-chloro-2-ethoxybenzoyl)amino]hexanoic acid
CID 120522449
3-[(2-ethoxybenzoyl)amino]propanoic acid
CID 665917
4-chloro-2-ethoxy-N-[3-(4-hydroxypiperidin-1-yl)propyl]benzamide
CID 110007287
4-chloro-2-ethoxy-N-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]benzamide
CID 110008175
4-chloro-2-ethoxybenzamide
CID 126998915
4-[(5-chloro-2-propoxybenzoyl)amino]butanoic acid
CID 119170646
3-[(4-methoxy-2-prop-2-enoxybenzoyl)amino]propanoic acid
CID 120515258
2-[2-[(4-chloro-2-methoxybenzoyl)amino]ethylsulfanyl]acetic acid
CID 119242206
4-chloro-2-ethoxy-N-(2-hydroxy-2-thiophen-2-ylpropyl)benzamide
CID 110007380
3-[(5-chloro-2-methoxycarbonylphenyl)carbamoylamino]propanoic acid
CID 122087667
4-chloro-2-methoxy-N-[(E)-pent-3-enyl]benzamide
CID 113236443
4-[(4-chloro-2-ethylsulfanylbenzoyl)amino]butanoic acid
CID 120684450

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-2-ethoxybenzoyl)amino]propanoic acid?
The IUPAC name of 3-[(4-chloro-2-ethoxybenzoyl)amino]propanoic acid (CID 120515164) is 3-[(4-chloro-2-ethoxybenzoyl)amino]propanoic acid.
What is the SMILES notation for 3-[(4-chloro-2-ethoxybenzoyl)amino]propanoic acid?
The canonical SMILES for 3-[(4-chloro-2-ethoxybenzoyl)amino]propanoic acid is CCOc1cc(Cl)ccc1C(=O)NCCC(=O)O.
What is the InChIKey of 3-[(4-chloro-2-ethoxybenzoyl)amino]propanoic acid?
The InChIKey is MKYNSRUBFCAESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO4/c1-2-18-10-7-8(13)3-4-9(10)12(17)14-6-5-11(15)16/h3-4,7H,2,5-6H2,1H3,(H,14,17)(H,15,16).
What are the key properties of 3-[(4-chloro-2-ethoxybenzoyl)amino]propanoic acid?
3-[(4-chloro-2-ethoxybenzoyl)amino]propanoic acid has a molecular weight of 271.70 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-2-ethoxybenzoyl)amino]propanoic acid is sourced from PubChem (CID 120515164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).