(2S)-2-[(4-fluorophenyl)methylcarbamoylamino]-3-phenylpropanoic acid

C17H17FN2O3 — CID 663367

IUPAC(2S)-2-[(4-fluorophenyl)methylcarbamoylamino]-3-phenylpropanoic acid
SMILESO=C(NCc1ccc(F)cc1)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C17H17FN2O3/c18-14-8-6-13(7-9-14)11-19-17(23)20-15(16(21)22)10-12-4-2-1-3-5-12/h1-9,15H,10-11H2,(H,21,22)(H2,19,20,23)/t15-/m0/s1
InChIKeyYCKLSPXTQRIYJB-HNNXBMFYSA-N
MW316.33 g/mol
LogP2.32
Rot. Bonds6

About (2S)-2-[(4-fluorophenyl)methylcarbamoylamino]-3-phenylpropanoic acid

(2S)-2-[(4-fluorophenyl)methylcarbamoylamino]-3-phenylpropanoic acid (PubChem CID 663367) has the molecular formula C17H17FN2O3 and a molecular weight of 316.33 g/mol. Its IUPAC name is (2S)-2-[(4-fluorophenyl)methylcarbamoylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-fluorophenyl)methylcarbamoylamino]-3-phenylpropanoic acid
PubChem CID663367
Molecular FormulaC17H17FN2O3
Molecular Weight316.33 g/mol
Exact Mass316.12
IUPAC Name(2S)-2-[(4-fluorophenyl)methylcarbamoylamino]-3-phenylpropanoic acid
SMILESO=C(NCc1ccc(F)cc1)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C17H17FN2O3/c18-14-8-6-13(7-9-14)11-19-17(23)20-15(16(21)22)10-12-4-2-1-3-5-12/h1-9,15H,10-11H2,(H,21,22)(H2,19,20,23)/t15-/m0/s1
InChIKeyYCKLSPXTQRIYJB-HNNXBMFYSA-N
XLogP2.32
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 52.32
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]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[(4-fluorophenyl)methylcarbamoylamino]-3-phenylpropanoic acid (CID 663367) is (2S)-2-[(4-fluorophenyl)methylcarbamoylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[(4-fluorophenyl)methylcarbamoylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[(4-fluorophenyl)methylcarbamoylamino]-3-phenylpropanoic acid is O=C(NCc1ccc(F)cc1)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[(4-fluorophenyl)methylcarbamoylamino]-3-phenylpropanoic acid?
The InChIKey is YCKLSPXTQRIYJB-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H17FN2O3/c18-14-8-6-13(7-9-14)11-19-17(23)20-15(16(21)22)10-12-4-2-1-3-5-12/h1-9,15H,10-11H2,(H,21,22)(H2,19,20,23)/t15-/m0/s1.
What are the key properties of (2S)-2-[(4-fluorophenyl)methylcarbamoylamino]-3-phenylpropanoic acid?
(2S)-2-[(4-fluorophenyl)methylcarbamoylamino]-3-phenylpropanoic acid has a molecular weight of 316.33 g/mol, XLogP of 2.32, 6 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]-3-phenylpropanoic acid is sourced from PubChem (CID 663367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).