3-[(4-ethyl-3-fluorophenyl)carbamoylamino]propanoic acid

C12H15FN2O3 — CID 122087500

IUPAC3-[(4-ethyl-3-fluorophenyl)carbamoylamino]propanoic acid
SMILESCCc1ccc(NC(=O)NCCC(=O)O)cc1F
InChIInChI=1S/C12H15FN2O3/c1-2-8-3-4-9(7-10(8)13)15-12(18)14-6-5-11(16)17/h3-4,7H,2,5-6H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyIBRFQWOLVMYURY-UHFFFAOYSA-N
MW254.26 g/mol
LogP1.98
Rot. Bonds5

About 3-[(4-ethyl-3-fluorophenyl)carbamoylamino]propanoic acid

3-[(4-ethyl-3-fluorophenyl)carbamoylamino]propanoic acid (PubChem CID 122087500) has the molecular formula C12H15FN2O3 and a molecular weight of 254.26 g/mol. Its IUPAC name is 3-[(4-ethyl-3-fluorophenyl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[(4-ethyl-3-fluorophenyl)carbamoylamino]propanoic acid
PubChem CID122087500
Molecular FormulaC12H15FN2O3
Molecular Weight254.26 g/mol
Exact Mass254.11
IUPAC Name3-[(4-ethyl-3-fluorophenyl)carbamoylamino]propanoic acid
SMILESCCc1ccc(NC(=O)NCCC(=O)O)cc1F
InChIInChI=1S/C12H15FN2O3/c1-2-8-3-4-9(7-10(8)13)15-12(18)14-6-5-11(16)17/h3-4,7H,2,5-6H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyIBRFQWOLVMYURY-UHFFFAOYSA-N
XLogP1.98
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(4-ethylphenyl)carbamoylamino]propanoic acid
CID 28510852
15-[(3,4-difluorophenyl)carbamoylamino]pentadecanoic acid
CID 148926172
3-[(3,5-difluorophenyl)carbamoylamino]propanoic acid
CID 61189395
4-[(4-ethyl-3-methoxyphenyl)carbamoylamino]butanoic acid
CID 122094954
4-[(3-fluoro-4-methoxycarbonylphenyl)carbamoylamino]butanoic acid
CID 122086927
2-[4-(butanoylamino)-2-fluorophenyl]acetic acid
CID 122110137
7-[(4-chloro-3-fluorophenyl)carbamoylamino]heptanoic acid
CID 61468600
6-[(4-chloro-3-fluorophenyl)carbamoylamino]hexanoic acid
CID 61468358
4-[(3-acetyl-4-fluorophenyl)carbamoylamino]butanoic acid
CID 122093225
N-(cyclopropylmethyl)-2-[(4-ethyl-3-fluorophenyl)carbamoylamino]acetamide
CID 75517627
3-[(4-tert-butylphenyl)carbamoylamino]propanoic acid
CID 28510898
3-[(3-tert-butylphenyl)carbamoylamino]propanoic acid
CID 67975455

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethyl-3-fluorophenyl)carbamoylamino]propanoic acid?
The IUPAC name of 3-[(4-ethyl-3-fluorophenyl)carbamoylamino]propanoic acid (CID 122087500) is 3-[(4-ethyl-3-fluorophenyl)carbamoylamino]propanoic acid.
What is the SMILES notation for 3-[(4-ethyl-3-fluorophenyl)carbamoylamino]propanoic acid?
The canonical SMILES for 3-[(4-ethyl-3-fluorophenyl)carbamoylamino]propanoic acid is CCc1ccc(NC(=O)NCCC(=O)O)cc1F.
What is the InChIKey of 3-[(4-ethyl-3-fluorophenyl)carbamoylamino]propanoic acid?
The InChIKey is IBRFQWOLVMYURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O3/c1-2-8-3-4-9(7-10(8)13)15-12(18)14-6-5-11(16)17/h3-4,7H,2,5-6H2,1H3,(H,16,17)(H2,14,15,18).
What are the key properties of 3-[(4-ethyl-3-fluorophenyl)carbamoylamino]propanoic acid?
3-[(4-ethyl-3-fluorophenyl)carbamoylamino]propanoic acid has a molecular weight of 254.26 g/mol, XLogP of 1.98, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethyl-3-fluorophenyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 122087500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).