(2S)-3-[[(1R,2S)-2-(2-chlorophenyl)cyclopropanecarbonyl]amino]-2-(4-fluorophenyl)propanoic acid

C19H17ClFNO3 — CID 129467974

IUPAC(2S)-3-[[(1R,2S)-2-(2-chlorophenyl)cyclopropanecarbonyl]amino]-2-(4-fluorophenyl)propanoic acid
SMILESO=C(O)C(CNC(=O)[C@@H]1C[C@@H]1c1ccccc1Cl)c1ccc(F)cc1
InChIInChI=1S/C19H17ClFNO3/c20-17-4-2-1-3-13(17)14-9-15(14)18(23)22-10-16(19(24)25)11-5-7-12(21)8-6-11/h1-8,14-16H,9-10H2,(H,22,23)(H,24,25)/t14-,15-,16?/m1/s1
InChIKeyDFLYOLMMAJLXLT-YGFGXBMJSA-N
MW361.80 g/mol
LogP3.57
Rot. Bonds6

About (2S)-3-[[(1R,2S)-2-(2-chlorophenyl)cyclopropanecarbonyl]amino]-2-(4-fluorophenyl)propanoic acid

(2S)-3-[[(1R,2S)-2-(2-chlorophenyl)cyclopropanecarbonyl]amino]-2-(4-fluorophenyl)propanoic acid (PubChem CID 129467974) has the molecular formula C19H17ClFNO3 and a molecular weight of 361.80 g/mol. Its IUPAC name is (2S)-3-[[(1R,2S)-2-(2-chlorophenyl)cyclopropanecarbonyl]amino]-2-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[[(1R,2S)-2-(2-chlorophenyl)cyclopropanecarbonyl]amino]-2-(4-fluorophenyl)propanoic acid
PubChem CID129467974
Molecular FormulaC19H17ClFNO3
Molecular Weight361.80 g/mol
Exact Mass361.09
IUPAC Name(2S)-3-[[(1R,2S)-2-(2-chlorophenyl)cyclopropanecarbonyl]amino]-2-(4-fluorophenyl)propanoic acid
SMILESO=C(O)C(CNC(=O)[C@@H]1C[C@@H]1c1ccccc1Cl)c1ccc(F)cc1
InChIInChI=1S/C19H17ClFNO3/c20-17-4-2-1-3-13(17)14-9-15(14)18(23)22-10-16(19(24)25)11-5-7-12(21)8-6-11/h1-8,14-16H,9-10H2,(H,22,23)(H,24,25)/t14-,15-,16?/m1/s1
InChIKeyDFLYOLMMAJLXLT-YGFGXBMJSA-N
XLogP3.57
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.80
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2S)-3-[[(1R,2S)-2-(2-chlorophenyl)cyclopropanecarbonyl]amino]-2-(4-fluorophenyl)propanoic acid with MolForge

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Related Compounds

N-[2-(4-chlorophenyl)-2-hydroxyethyl]-2-(2-fluorophenyl)cyclopropane-1-carboxamide
CID 110885515
N-benzyl-2-(2-chlorophenyl)cyclopropane-1-carboxamide
CID 51291733
N-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-(2-methylphenyl)cyclopropane-1-carboxamide
CID 111450735
2-(2-chlorophenyl)-N-[4-(4-fluorophenoxy)butyl]cyclopropane-1-carboxamide
CID 55474580
(2S)-2-[[2-[[2-(2-chlorophenyl)cyclopropanecarbonyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 120694375
trans-(1R,2R)-N-(4-amino-4-oxobutyl)-2-(2-chlorophenyl)cyclopropane-1-carboxamide
CID 95594248
2-[[2-(2-chlorophenyl)cyclopropanecarbonyl]amino]-4-methylpentanoic acid
CID 119188260
(2S)-2-[[2-(2-chlorophenyl)cyclopropanecarbonyl]amino]-4-methylpentanoic acid
CID 119362074
2-[[2-(2-chlorophenyl)cyclopropanecarbonyl]amino]propanoic acid
CID 119225300
3-[[(1S,2S)-2-(2-chlorophenyl)cyclopropanecarbonyl]amino]-2,2-dimethylpropanoic acid
CID 97324672
N-(2-chloro-4-fluorophenyl)-2-(2-chlorophenyl)cyclopropane-1-carboxamide
CID 55476894
3-(carboxyamino)-2-(4-fluorophenyl)propanoic acid
CID 155055621

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[(1R,2S)-2-(2-chlorophenyl)cyclopropanecarbonyl]amino]-2-(4-fluorophenyl)propanoic acid?
The IUPAC name of (2S)-3-[[(1R,2S)-2-(2-chlorophenyl)cyclopropanecarbonyl]amino]-2-(4-fluorophenyl)propanoic acid (CID 129467974) is (2S)-3-[[(1R,2S)-2-(2-chlorophenyl)cyclopropanecarbonyl]amino]-2-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for (2S)-3-[[(1R,2S)-2-(2-chlorophenyl)cyclopropanecarbonyl]amino]-2-(4-fluorophenyl)propanoic acid?
The canonical SMILES for (2S)-3-[[(1R,2S)-2-(2-chlorophenyl)cyclopropanecarbonyl]amino]-2-(4-fluorophenyl)propanoic acid is O=C(O)C(CNC(=O)[C@@H]1C[C@@H]1c1ccccc1Cl)c1ccc(F)cc1.
What is the InChIKey of (2S)-3-[[(1R,2S)-2-(2-chlorophenyl)cyclopropanecarbonyl]amino]-2-(4-fluorophenyl)propanoic acid?
The InChIKey is DFLYOLMMAJLXLT-YGFGXBMJSA-N. The full InChI is InChI=1S/C19H17ClFNO3/c20-17-4-2-1-3-13(17)14-9-15(14)18(23)22-10-16(19(24)25)11-5-7-12(21)8-6-11/h1-8,14-16H,9-10H2,(H,22,23)(H,24,25)/t14-,15-,16?/m1/s1.
What are the key properties of (2S)-3-[[(1R,2S)-2-(2-chlorophenyl)cyclopropanecarbonyl]amino]-2-(4-fluorophenyl)propanoic acid?
(2S)-3-[[(1R,2S)-2-(2-chlorophenyl)cyclopropanecarbonyl]amino]-2-(4-fluorophenyl)propanoic acid has a molecular weight of 361.80 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[(1R,2S)-2-(2-chlorophenyl)cyclopropanecarbonyl]amino]-2-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 129467974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).