(3S)-3-(4-chloro-3-fluorophenyl)-3-[[(3S)-oxane-3-carbonyl]amino]propanoic acid

C15H17ClFNO4 — CID 124700631

IUPAC(3S)-3-(4-chloro-3-fluorophenyl)-3-[[(3S)-oxane-3-carbonyl]amino]propanoic acid
SMILESO=C(O)C[C@H](NC(=O)[C@H]1CCCOC1)c1ccc(Cl)c(F)c1
InChIInChI=1S/C15H17ClFNO4/c16-11-4-3-9(6-12(11)17)13(7-14(19)20)18-15(21)10-2-1-5-22-8-10/h3-4,6,10,13H,1-2,5,7-8H2,(H,18,21)(H,19,20)/t10-,13-/m0/s1
InChIKeyZAEQECWTDXICHD-GWCFXTLKSA-N
MW329.75 g/mol
LogP2.54
Rot. Bonds5

About (3S)-3-(4-chloro-3-fluorophenyl)-3-[[(3S)-oxane-3-carbonyl]amino]propanoic acid

(3S)-3-(4-chloro-3-fluorophenyl)-3-[[(3S)-oxane-3-carbonyl]amino]propanoic acid (PubChem CID 124700631) has the molecular formula C15H17ClFNO4 and a molecular weight of 329.75 g/mol. Its IUPAC name is (3S)-3-(4-chloro-3-fluorophenyl)-3-[[(3S)-oxane-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(4-chloro-3-fluorophenyl)-3-[[(3S)-oxane-3-carbonyl]amino]propanoic acid
PubChem CID124700631
Molecular FormulaC15H17ClFNO4
Molecular Weight329.75 g/mol
Exact Mass329.08
IUPAC Name(3S)-3-(4-chloro-3-fluorophenyl)-3-[[(3S)-oxane-3-carbonyl]amino]propanoic acid
SMILESO=C(O)C[C@H](NC(=O)[C@H]1CCCOC1)c1ccc(Cl)c(F)c1
InChIInChI=1S/C15H17ClFNO4/c16-11-4-3-9(6-12(11)17)13(7-14(19)20)18-15(21)10-2-1-5-22-8-10/h3-4,6,10,13H,1-2,5,7-8H2,(H,18,21)(H,19,20)/t10-,13-/m0/s1
InChIKeyZAEQECWTDXICHD-GWCFXTLKSA-N
XLogP2.54
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.75
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-(4-fluorophenyl)-3-[[(3R)-oxolane-3-carbonyl]amino]propanoic acid
CID 124704267
methyl (2S)-2-(4-chloro-3-fluorophenyl)-2-[[(3R)-oxolane-3-carbonyl]amino]acetate
CID 124514051
3-(4-chlorophenyl)-3-(cyclopentanecarbonylamino)propanoic acid
CID 45431108
(3R)-3-[[(3S)-oxane-3-carbonyl]amino]-3-thiophen-2-ylpropanoic acid
CID 124704349
(3S)-3-(4-chlorophenyl)-3-(cyclohexanecarbonylamino)propanoic acid
CID 718076
3-(4-chloro-3-fluorophenyl)-3-[[2-(oxolan-2-yl)-1,3-thiazole-5-carbonyl]amino]propanoic acid
CID 120531633
3-(cyclooctanecarbonylamino)-3-(4-fluorophenyl)propanoic acid
CID 120513053
(4-chloro-3-fluorophenyl)-(oxan-3-yl)methanamine
CID 107996101
(3R)-3-(4-chloro-3-fluorophenyl)-3-(furan-3-carbonylamino)propanoic acid
CID 97337496
3-(oxane-3-carbonylamino)butanoic acid
CID 62759193
(3S)-3-(4-chloro-3-fluorophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103667934
3-(4-chloro-3-fluorophenyl)-3-morpholin-4-ylpropanoic acid
CID 64528321

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-chloro-3-fluorophenyl)-3-[[(3S)-oxane-3-carbonyl]amino]propanoic acid?
The IUPAC name of (3S)-3-(4-chloro-3-fluorophenyl)-3-[[(3S)-oxane-3-carbonyl]amino]propanoic acid (CID 124700631) is (3S)-3-(4-chloro-3-fluorophenyl)-3-[[(3S)-oxane-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for (3S)-3-(4-chloro-3-fluorophenyl)-3-[[(3S)-oxane-3-carbonyl]amino]propanoic acid?
The canonical SMILES for (3S)-3-(4-chloro-3-fluorophenyl)-3-[[(3S)-oxane-3-carbonyl]amino]propanoic acid is O=C(O)C[C@H](NC(=O)[C@H]1CCCOC1)c1ccc(Cl)c(F)c1.
What is the InChIKey of (3S)-3-(4-chloro-3-fluorophenyl)-3-[[(3S)-oxane-3-carbonyl]amino]propanoic acid?
The InChIKey is ZAEQECWTDXICHD-GWCFXTLKSA-N. The full InChI is InChI=1S/C15H17ClFNO4/c16-11-4-3-9(6-12(11)17)13(7-14(19)20)18-15(21)10-2-1-5-22-8-10/h3-4,6,10,13H,1-2,5,7-8H2,(H,18,21)(H,19,20)/t10-,13-/m0/s1.
What are the key properties of (3S)-3-(4-chloro-3-fluorophenyl)-3-[[(3S)-oxane-3-carbonyl]amino]propanoic acid?
(3S)-3-(4-chloro-3-fluorophenyl)-3-[[(3S)-oxane-3-carbonyl]amino]propanoic acid has a molecular weight of 329.75 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-chloro-3-fluorophenyl)-3-[[(3S)-oxane-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 124700631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).