(2S)-2-[[(1S,2R)-2-(4-fluorophenyl)cyclopropanecarbonyl]amino]-2-[(3S)-oxan-3-yl]acetic acid

C17H20FNO4 — CID 129469510

IUPAC(2S)-2-[[(1S,2R)-2-(4-fluorophenyl)cyclopropanecarbonyl]amino]-2-[(3S)-oxan-3-yl]acetic acid
SMILESO=C(N[C@H](C(=O)O)[C@@H]1CCCOC1)[C@H]1C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C17H20FNO4/c18-12-5-3-10(4-6-12)13-8-14(13)16(20)19-15(17(21)22)11-2-1-7-23-9-11/h3-6,11,13-15H,1-2,7-9H2,(H,19,20)(H,21,22)/t11-,13+,14+,15+/m1/s1
InChIKeyVGVPJMVACJFHDV-UNQGMJICSA-N
MW321.35 g/mol
LogP1.93
Rot. Bonds5

About (2S)-2-[[(1S,2R)-2-(4-fluorophenyl)cyclopropanecarbonyl]amino]-2-[(3S)-oxan-3-yl]acetic acid

(2S)-2-[[(1S,2R)-2-(4-fluorophenyl)cyclopropanecarbonyl]amino]-2-[(3S)-oxan-3-yl]acetic acid (PubChem CID 129469510) has the molecular formula C17H20FNO4 and a molecular weight of 321.35 g/mol. Its IUPAC name is (2S)-2-[[(1S,2R)-2-(4-fluorophenyl)cyclopropanecarbonyl]amino]-2-[(3S)-oxan-3-yl]acetic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S,2R)-2-(4-fluorophenyl)cyclopropanecarbonyl]amino]-2-[(3S)-oxan-3-yl]acetic acid
PubChem CID129469510
Molecular FormulaC17H20FNO4
Molecular Weight321.35 g/mol
Exact Mass321.14
IUPAC Name(2S)-2-[[(1S,2R)-2-(4-fluorophenyl)cyclopropanecarbonyl]amino]-2-[(3S)-oxan-3-yl]acetic acid
SMILESO=C(N[C@H](C(=O)O)[C@@H]1CCCOC1)[C@H]1C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C17H20FNO4/c18-12-5-3-10(4-6-12)13-8-14(13)16(20)19-15(17(21)22)11-2-1-7-23-9-11/h3-6,11,13-15H,1-2,7-9H2,(H,19,20)(H,21,22)/t11-,13+,14+,15+/m1/s1
InChIKeyVGVPJMVACJFHDV-UNQGMJICSA-N
XLogP1.93
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[[(1S,2R)-2-(4-fluorophenyl)cyclopropanecarbonyl]amino]-2-[(3S)-oxan-3-yl]acetic acid with MolForge

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Related Compounds

2-[[5-(4-fluorophenyl)thiophene-2-carbonyl]amino]-2-(oxan-3-yl)acetic acid
CID 120548114
(2R)-2-[(4-cyclobutylbenzoyl)amino]-2-[(3S)-oxan-3-yl]acetic acid
CID 129469945
2-[[1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid
CID 120547481
2-(oxan-3-yl)-2-(oxolane-2-carbonylamino)acetic acid
CID 120548683
2-[(4-cyclohexylbenzoyl)amino]-2-(oxan-3-yl)acetic acid
CID 120548745
2-[(2-methyloxane-4-carbonyl)amino]-2-(oxan-3-yl)acetic acid
CID 120548454
2-[[4-(4-fluorophenyl)-5-methylthiophene-2-carbonyl]amino]-2-(oxan-3-yl)acetic acid
CID 120547552
2-[(2,2-dimethylcyclopropanecarbonyl)amino]-2-(oxan-3-yl)acetic acid
CID 120548446
2-(oxan-3-yl)-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]acetic acid
CID 120547811
2-[(4-methylbenzoyl)amino]-2-(oxan-3-yl)acetic acid
CID 120549071
(2S)-2-[[(1R,2R)-2-(4-fluorophenyl)cyclopropanecarbonyl]amino]pentanoic acid
CID 129446041
2-(2,3-dihydro-1-benzothiophene-3-carbonylamino)-2-(oxan-3-yl)acetic acid
CID 120547547

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S,2R)-2-(4-fluorophenyl)cyclopropanecarbonyl]amino]-2-[(3S)-oxan-3-yl]acetic acid?
The IUPAC name of (2S)-2-[[(1S,2R)-2-(4-fluorophenyl)cyclopropanecarbonyl]amino]-2-[(3S)-oxan-3-yl]acetic acid (CID 129469510) is (2S)-2-[[(1S,2R)-2-(4-fluorophenyl)cyclopropanecarbonyl]amino]-2-[(3S)-oxan-3-yl]acetic acid.
What is the SMILES notation for (2S)-2-[[(1S,2R)-2-(4-fluorophenyl)cyclopropanecarbonyl]amino]-2-[(3S)-oxan-3-yl]acetic acid?
The canonical SMILES for (2S)-2-[[(1S,2R)-2-(4-fluorophenyl)cyclopropanecarbonyl]amino]-2-[(3S)-oxan-3-yl]acetic acid is O=C(N[C@H](C(=O)O)[C@@H]1CCCOC1)[C@H]1C[C@H]1c1ccc(F)cc1.
What is the InChIKey of (2S)-2-[[(1S,2R)-2-(4-fluorophenyl)cyclopropanecarbonyl]amino]-2-[(3S)-oxan-3-yl]acetic acid?
The InChIKey is VGVPJMVACJFHDV-UNQGMJICSA-N. The full InChI is InChI=1S/C17H20FNO4/c18-12-5-3-10(4-6-12)13-8-14(13)16(20)19-15(17(21)22)11-2-1-7-23-9-11/h3-6,11,13-15H,1-2,7-9H2,(H,19,20)(H,21,22)/t11-,13+,14+,15+/m1/s1.
What are the key properties of (2S)-2-[[(1S,2R)-2-(4-fluorophenyl)cyclopropanecarbonyl]amino]-2-[(3S)-oxan-3-yl]acetic acid?
(2S)-2-[[(1S,2R)-2-(4-fluorophenyl)cyclopropanecarbonyl]amino]-2-[(3S)-oxan-3-yl]acetic acid has a molecular weight of 321.35 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S,2R)-2-(4-fluorophenyl)cyclopropanecarbonyl]amino]-2-[(3S)-oxan-3-yl]acetic acid is sourced from PubChem (CID 129469510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).