(3S)-3-[[(1S,2S)-2-(3-fluorophenyl)cyclopropanecarbonyl]amino]-3-phenylpropanoic acid

C19H18FNO3 — CID 97310726

IUPAC(3S)-3-[[(1S,2S)-2-(3-fluorophenyl)cyclopropanecarbonyl]amino]-3-phenylpropanoic acid
SMILESO=C(O)C[C@H](NC(=O)[C@H]1C[C@@H]1c1cccc(F)c1)c1ccccc1
InChIInChI=1S/C19H18FNO3/c20-14-8-4-7-13(9-14)15-10-16(15)19(24)21-17(11-18(22)23)12-5-2-1-3-6-12/h1-9,15-17H,10-11H2,(H,21,24)(H,22,23)/t15-,16+,17+/m1/s1
InChIKeyJWNHURGCALOCLW-IKGGRYGDSA-N
MW327.36 g/mol
LogP3.26
Rot. Bonds6

About (3S)-3-[[(1S,2S)-2-(3-fluorophenyl)cyclopropanecarbonyl]amino]-3-phenylpropanoic acid

(3S)-3-[[(1S,2S)-2-(3-fluorophenyl)cyclopropanecarbonyl]amino]-3-phenylpropanoic acid (PubChem CID 97310726) has the molecular formula C19H18FNO3 and a molecular weight of 327.36 g/mol. Its IUPAC name is (3S)-3-[[(1S,2S)-2-(3-fluorophenyl)cyclopropanecarbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(1S,2S)-2-(3-fluorophenyl)cyclopropanecarbonyl]amino]-3-phenylpropanoic acid
PubChem CID97310726
Molecular FormulaC19H18FNO3
Molecular Weight327.36 g/mol
Exact Mass327.13
IUPAC Name(3S)-3-[[(1S,2S)-2-(3-fluorophenyl)cyclopropanecarbonyl]amino]-3-phenylpropanoic acid
SMILESO=C(O)C[C@H](NC(=O)[C@H]1C[C@@H]1c1cccc(F)c1)c1ccccc1
InChIInChI=1S/C19H18FNO3/c20-14-8-4-7-13(9-14)15-10-16(15)19(24)21-17(11-18(22)23)12-5-2-1-3-6-12/h1-9,15-17H,10-11H2,(H,21,24)(H,22,23)/t15-,16+,17+/m1/s1
InChIKeyJWNHURGCALOCLW-IKGGRYGDSA-N
XLogP3.26
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-phenyl-3-[[2-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]propanoic acid
CID 119129363
trans-(1S,2S)-2-(3-fluorophenyl)-N-(4-fluorophenyl)cyclopropane-1-carboxamide
CID 118736163
N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-2-(3-fluorophenyl)cyclopropane-1-carboxamide
CID 111451610
2-[1,2-bis(3-fluorophenyl)ethylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120975659
3-[[2-(3-bromophenyl)cyclopropanecarbonyl]amino]butanoic acid
CID 119220666
propan-2-yl 3-[[2-(2-fluorophenyl)cyclopropanecarbonyl]amino]-3-phenylpropanoate
CID 134009754
cis-(1S,2R)-2-(3-methylphenyl)-N-[(1R)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]cyclopropane-1-carboxamide
CID 95283041
(3R)-3-[[(1S,2R)-2-ethoxycyclopropanecarbonyl]amino]-3-phenylpropanoic acid
CID 125145333
cis-(1R,3S)-3-[[(1R)-2-carboxy-1-(3-fluorophenyl)ethyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 124774178
cis-(1S,3R)-3-[[(1R)-2-carboxy-1-(3-fluorophenyl)ethyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 98762700
2-(3-fluorophenyl)-N-(2-methylpentan-2-yl)cyclopropane-1-carboxamide
CID 71881321
cis-(1R,2S)-2-(3-fluorophenyl)-N'-(2-pyridin-2-ylacetyl)cyclopropane-1-carbohydrazide
CID 98586288

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(1S,2S)-2-(3-fluorophenyl)cyclopropanecarbonyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (3S)-3-[[(1S,2S)-2-(3-fluorophenyl)cyclopropanecarbonyl]amino]-3-phenylpropanoic acid (CID 97310726) is (3S)-3-[[(1S,2S)-2-(3-fluorophenyl)cyclopropanecarbonyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (3S)-3-[[(1S,2S)-2-(3-fluorophenyl)cyclopropanecarbonyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (3S)-3-[[(1S,2S)-2-(3-fluorophenyl)cyclopropanecarbonyl]amino]-3-phenylpropanoic acid is O=C(O)C[C@H](NC(=O)[C@H]1C[C@@H]1c1cccc(F)c1)c1ccccc1.
What is the InChIKey of (3S)-3-[[(1S,2S)-2-(3-fluorophenyl)cyclopropanecarbonyl]amino]-3-phenylpropanoic acid?
The InChIKey is JWNHURGCALOCLW-IKGGRYGDSA-N. The full InChI is InChI=1S/C19H18FNO3/c20-14-8-4-7-13(9-14)15-10-16(15)19(24)21-17(11-18(22)23)12-5-2-1-3-6-12/h1-9,15-17H,10-11H2,(H,21,24)(H,22,23)/t15-,16+,17+/m1/s1.
What are the key properties of (3S)-3-[[(1S,2S)-2-(3-fluorophenyl)cyclopropanecarbonyl]amino]-3-phenylpropanoic acid?
(3S)-3-[[(1S,2S)-2-(3-fluorophenyl)cyclopropanecarbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 327.36 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(1S,2S)-2-(3-fluorophenyl)cyclopropanecarbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 97310726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).