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

C17H17FN2O3 — CID 947568

IUPAC(2S)-2-[(2-fluorophenyl)methylcarbamoylamino]-3-phenylpropanoic acid
SMILESO=C(NCc1ccccc1F)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C17H17FN2O3/c18-14-9-5-4-8-13(14)11-19-17(23)20-15(16(21)22)10-12-6-2-1-3-7-12/h1-9,15H,10-11H2,(H,21,22)(H2,19,20,23)/t15-/m0/s1
InChIKeyLXYKJHBCBCIJAN-HNNXBMFYSA-N
MW316.33 g/mol
LogP2.32
Rot. Bonds6

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

(2S)-2-[(2-fluorophenyl)methylcarbamoylamino]-3-phenylpropanoic acid (PubChem CID 947568) has the molecular formula C17H17FN2O3 and a molecular weight of 316.33 g/mol. Its IUPAC name is (2S)-2-[(2-fluorophenyl)methylcarbamoylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-fluorophenyl)methylcarbamoylamino]-3-phenylpropanoic acid
PubChem CID947568
Molecular FormulaC17H17FN2O3
Molecular Weight316.33 g/mol
Exact Mass316.12
IUPAC Name(2S)-2-[(2-fluorophenyl)methylcarbamoylamino]-3-phenylpropanoic acid
SMILESO=C(NCc1ccccc1F)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C17H17FN2O3/c18-14-9-5-4-8-13(14)11-19-17(23)20-15(16(21)22)10-12-6-2-1-3-7-12/h1-9,15H,10-11H2,(H,21,22)(H2,19,20,23)/t15-/m0/s1
InChIKeyLXYKJHBCBCIJAN-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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Related Compounds

methyl 2-[(2-fluorophenyl)methylcarbamoylamino]-3-phenylpropanoate
CID 3831321
(2S)-2-[(2-fluorophenyl)methylcarbamoylamino]pentanedioic acid
CID 61189681
2-(benzylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 23018453
2-(2,2-difluoroethylcarbamoylamino)-3-phenylpropanoic acid
CID 112703481
(2R)-3-phenyl-2-(thiophen-2-ylmethylcarbamoylamino)propanoic acid
CID 26896563
(2S)-2-(furan-2-ylmethylcarbamoylamino)-3-phenylpropanoic acid
CID 938813
2-(2-methylpropylcarbamoylamino)-3-phenylpropanoic acid
CID 4019220
(2S)-3-phenyl-2-(propylcarbamoylamino)propanoic acid
CID 2016664
N-ethyl-2-[(2-fluorophenyl)methylcarbamoylamino]propanamide
CID 47134375
(2S)-2-(2-acetamidoethylcarbamoylamino)-3-phenylpropanoic acid
CID 61201697
2-(2-methylpropanoylamino)-3-phenylpropanoic acid
CID 11118012
2-(benzylcarbamoylamino)-3-hydroxypropanoic acid
CID 61183567

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-fluorophenyl)methylcarbamoylamino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[(2-fluorophenyl)methylcarbamoylamino]-3-phenylpropanoic acid (CID 947568) is (2S)-2-[(2-fluorophenyl)methylcarbamoylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[(2-fluorophenyl)methylcarbamoylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[(2-fluorophenyl)methylcarbamoylamino]-3-phenylpropanoic acid is O=C(NCc1ccccc1F)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[(2-fluorophenyl)methylcarbamoylamino]-3-phenylpropanoic acid?
The InChIKey is LXYKJHBCBCIJAN-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H17FN2O3/c18-14-9-5-4-8-13(14)11-19-17(23)20-15(16(21)22)10-12-6-2-1-3-7-12/h1-9,15H,10-11H2,(H,21,22)(H2,19,20,23)/t15-/m0/s1.
What are the key properties of (2S)-2-[(2-fluorophenyl)methylcarbamoylamino]-3-phenylpropanoic acid?
(2S)-2-[(2-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-[(2-fluorophenyl)methylcarbamoylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 947568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).