3-[(3-chloro-4-fluorophenyl)methylcarbamoyl-ethylamino]propanoic acid

C13H16ClFN2O3 — CID 62533788

IUPAC3-[(3-chloro-4-fluorophenyl)methylcarbamoyl-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H16ClFN2O3/c1-2-17(6-5-12(18)19)13(20)16-8-9-3-4-11(15)10(14)7-9/h3-4,7H,2,5-6,8H2,1H3,(H,16,20)(H,18,19)
InChIKeyZZDHQXNSTMOOMU-UHFFFAOYSA-N
MW302.73 g/mol
LogP2.49
Rot. Bonds6

About 3-[(3-chloro-4-fluorophenyl)methylcarbamoyl-ethylamino]propanoic acid

3-[(3-chloro-4-fluorophenyl)methylcarbamoyl-ethylamino]propanoic acid (PubChem CID 62533788) has the molecular formula C13H16ClFN2O3 and a molecular weight of 302.73 g/mol. Its IUPAC name is 3-[(3-chloro-4-fluorophenyl)methylcarbamoyl-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[(3-chloro-4-fluorophenyl)methylcarbamoyl-ethylamino]propanoic acid
PubChem CID62533788
Molecular FormulaC13H16ClFN2O3
Molecular Weight302.73 g/mol
Exact Mass302.08
IUPAC Name3-[(3-chloro-4-fluorophenyl)methylcarbamoyl-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H16ClFN2O3/c1-2-17(6-5-12(18)19)13(20)16-8-9-3-4-11(15)10(14)7-9/h3-4,7H,2,5-6,8H2,1H3,(H,16,20)(H,18,19)
InChIKeyZZDHQXNSTMOOMU-UHFFFAOYSA-N
XLogP2.49
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.73
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(3-chloro-4-fluorophenyl)carbamoyl-ethylamino]propanoic acid
CID 61194987
3-[ethyl-[(4-ethylphenyl)methylcarbamoyl]amino]propanoic acid
CID 106900417
3-[(3,4-difluorophenyl)methyl]-1,1-diethylurea
CID 115593148
3-[(2,4-difluorophenyl)methylcarbamoyl-ethylamino]propanoic acid
CID 62227208
3-[ethyl(pyridin-4-ylmethylcarbamoyl)amino]propanoic acid
CID 61194015
4-[[[(3-chloro-4-fluorophenyl)methyl-(2-methoxyethyl)carbamoyl]amino]methyl]benzoic acid
CID 122019966
N-[(3-chloro-4-fluorophenyl)methyl]ethanamine
CID 62538918
1-[(3-chloro-4-fluorophenyl)methyl]-3-methylurea
CID 115603858
N-[(3-chloro-4-fluorophenyl)methyl]-4-ethylbenzamide
CID 71822306
3-[ethyl(pyridin-3-ylmethylcarbamoyl)amino]propanoic acid
CID 61200236
2-[(3-chloro-4-fluorobenzoyl)-ethylamino]acetic acid
CID 82875630
3-[ethyl-[(2-ethylphenyl)methylcarbamoyl]amino]propanoic acid
CID 64694336

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-fluorophenyl)methylcarbamoyl-ethylamino]propanoic acid?
The IUPAC name of 3-[(3-chloro-4-fluorophenyl)methylcarbamoyl-ethylamino]propanoic acid (CID 62533788) is 3-[(3-chloro-4-fluorophenyl)methylcarbamoyl-ethylamino]propanoic acid.
What is the SMILES notation for 3-[(3-chloro-4-fluorophenyl)methylcarbamoyl-ethylamino]propanoic acid?
The canonical SMILES for 3-[(3-chloro-4-fluorophenyl)methylcarbamoyl-ethylamino]propanoic acid is CCN(CCC(=O)O)C(=O)NCc1ccc(F)c(Cl)c1.
What is the InChIKey of 3-[(3-chloro-4-fluorophenyl)methylcarbamoyl-ethylamino]propanoic acid?
The InChIKey is ZZDHQXNSTMOOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN2O3/c1-2-17(6-5-12(18)19)13(20)16-8-9-3-4-11(15)10(14)7-9/h3-4,7H,2,5-6,8H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 3-[(3-chloro-4-fluorophenyl)methylcarbamoyl-ethylamino]propanoic acid?
3-[(3-chloro-4-fluorophenyl)methylcarbamoyl-ethylamino]propanoic acid has a molecular weight of 302.73 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-fluorophenyl)methylcarbamoyl-ethylamino]propanoic acid is sourced from PubChem (CID 62533788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).