(2S)-2-[(4-fluorophenyl)methylcarbamoylamino]propanoic acid

C11H13FN2O3 — CID 5424073

IUPAC(2S)-2-[(4-fluorophenyl)methylcarbamoylamino]propanoic acid
SMILESC[C@H](NC(=O)NCc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C11H13FN2O3/c1-7(10(15)16)14-11(17)13-6-8-2-4-9(12)5-3-8/h2-5,7H,6H2,1H3,(H,15,16)(H2,13,14,17)/t7-/m0/s1
InChIKeyWAVPSFHVXORVFR-ZETCQYMHSA-N
MW240.23 g/mol
LogP1.10
Rot. Bonds4

About (2S)-2-[(4-fluorophenyl)methylcarbamoylamino]propanoic acid

(2S)-2-[(4-fluorophenyl)methylcarbamoylamino]propanoic acid (PubChem CID 5424073) has the molecular formula C11H13FN2O3 and a molecular weight of 240.23 g/mol. Its IUPAC name is (2S)-2-[(4-fluorophenyl)methylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-fluorophenyl)methylcarbamoylamino]propanoic acid
PubChem CID5424073
Molecular FormulaC11H13FN2O3
Molecular Weight240.23 g/mol
Exact Mass240.09
IUPAC Name(2S)-2-[(4-fluorophenyl)methylcarbamoylamino]propanoic acid
SMILESC[C@H](NC(=O)NCc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C11H13FN2O3/c1-7(10(15)16)14-11(17)13-6-8-2-4-9(12)5-3-8/h2-5,7H,6H2,1H3,(H,15,16)(H2,13,14,17)/t7-/m0/s1
InChIKeyWAVPSFHVXORVFR-ZETCQYMHSA-N
XLogP1.10
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.23
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-fluorophenyl)methylcarbamoylamino]propanoic acid?
The IUPAC name of (2S)-2-[(4-fluorophenyl)methylcarbamoylamino]propanoic acid (CID 5424073) is (2S)-2-[(4-fluorophenyl)methylcarbamoylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[(4-fluorophenyl)methylcarbamoylamino]propanoic acid?
The canonical SMILES for (2S)-2-[(4-fluorophenyl)methylcarbamoylamino]propanoic acid is C[C@H](NC(=O)NCc1ccc(F)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[(4-fluorophenyl)methylcarbamoylamino]propanoic acid?
The InChIKey is WAVPSFHVXORVFR-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H13FN2O3/c1-7(10(15)16)14-11(17)13-6-8-2-4-9(12)5-3-8/h2-5,7H,6H2,1H3,(H,15,16)(H2,13,14,17)/t7-/m0/s1.
What are the key properties of (2S)-2-[(4-fluorophenyl)methylcarbamoylamino]propanoic acid?
(2S)-2-[(4-fluorophenyl)methylcarbamoylamino]propanoic acid has a molecular weight of 240.23 g/mol, XLogP of 1.10, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-fluorophenyl)methylcarbamoylamino]propanoic acid is sourced from PubChem (CID 5424073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).