ethyl (2S,3S)-3-benzamido-3-(4-fluorophenyl)-2-hydroxypropanoate

C18H18FNO4 — CID 163362371

IUPACethyl (2S,3S)-3-benzamido-3-(4-fluorophenyl)-2-hydroxypropanoate
SMILESCCOC(=O)[C@@H](O)[C@@H](NC(=O)c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C18H18FNO4/c1-2-24-18(23)16(21)15(12-8-10-14(19)11-9-12)20-17(22)13-6-4-3-5-7-13/h3-11,15-16,21H,2H2,1H3,(H,20,22)/t15-,16-/m0/s1
InChIKeyVXJFGKOMBJNWRZ-HOTGVXAUSA-N
MW331.34 g/mol
LogP2.22
Rot. Bonds6

About ethyl (2S,3S)-3-benzamido-3-(4-fluorophenyl)-2-hydroxypropanoate

ethyl (2S,3S)-3-benzamido-3-(4-fluorophenyl)-2-hydroxypropanoate (PubChem CID 163362371) has the molecular formula C18H18FNO4 and a molecular weight of 331.34 g/mol. Its IUPAC name is ethyl (2S,3S)-3-benzamido-3-(4-fluorophenyl)-2-hydroxypropanoate.

Molecular Properties

Compound Nameethyl (2S,3S)-3-benzamido-3-(4-fluorophenyl)-2-hydroxypropanoate
PubChem CID163362371
Molecular FormulaC18H18FNO4
Molecular Weight331.34 g/mol
Exact Mass331.12
IUPAC Nameethyl (2S,3S)-3-benzamido-3-(4-fluorophenyl)-2-hydroxypropanoate
SMILESCCOC(=O)[C@@H](O)[C@@H](NC(=O)c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C18H18FNO4/c1-2-24-18(23)16(21)15(12-8-10-14(19)11-9-12)20-17(22)13-6-4-3-5-7-13/h3-11,15-16,21H,2H2,1H3,(H,20,22)/t15-,16-/m0/s1
InChIKeyVXJFGKOMBJNWRZ-HOTGVXAUSA-N
XLogP2.22
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2S,3S)-3-benzamido-2-hydroxy-3-(4-methylphenyl)propanoate
CID 163362380
ethyl 2-hydroxy-3-[(4-methylbenzoyl)amino]-3-phenylpropanoate
CID 175230442
ethyl (2S,3S)-3-[(4-tert-butylbenzoyl)amino]-2-hydroxy-3-phenylpropanoate
CID 163362379
benzyl (2R)-3-benzamido-2-hydroxy-3-phenylpropanoate
CID 102178448
ethyl 2-[(4-fluorobenzoyl)amino]-2-hydroxyacetate
CID 122388095
diethyl (2R,4S)-2-benzamido-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pentanedioate
CID 51669902
N-(2-hydroxy-3-oxo-1-phenylbutyl)benzamide
CID 71218694
ethyl (2S,3R)-2-hydroxy-3-phenyl-3-(phenylmethoxycarbonylamino)propanoate
CID 139832996
ethyl (2S)-2-hydroxy-3-(4-methylphenyl)-3-(phenylmethoxycarbonylamino)propanoate
CID 90141045
ethyl (2R,3R)-3-(3-fluoroanilino)-2-hydroxy-3-phenylpropanoate
CID 102001487
ethyl (2R)-2-[(2R)-2-benzamido-2-phenylethyl]pentanoate
CID 102462810
ethyl 2-benzamido-4-methylpentanoate
CID 12773376

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-3-benzamido-3-(4-fluorophenyl)-2-hydroxypropanoate?
The IUPAC name of ethyl (2S,3S)-3-benzamido-3-(4-fluorophenyl)-2-hydroxypropanoate (CID 163362371) is ethyl (2S,3S)-3-benzamido-3-(4-fluorophenyl)-2-hydroxypropanoate.
What is the SMILES notation for ethyl (2S,3S)-3-benzamido-3-(4-fluorophenyl)-2-hydroxypropanoate?
The canonical SMILES for ethyl (2S,3S)-3-benzamido-3-(4-fluorophenyl)-2-hydroxypropanoate is CCOC(=O)[C@@H](O)[C@@H](NC(=O)c1ccccc1)c1ccc(F)cc1.
What is the InChIKey of ethyl (2S,3S)-3-benzamido-3-(4-fluorophenyl)-2-hydroxypropanoate?
The InChIKey is VXJFGKOMBJNWRZ-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H18FNO4/c1-2-24-18(23)16(21)15(12-8-10-14(19)11-9-12)20-17(22)13-6-4-3-5-7-13/h3-11,15-16,21H,2H2,1H3,(H,20,22)/t15-,16-/m0/s1.
What are the key properties of ethyl (2S,3S)-3-benzamido-3-(4-fluorophenyl)-2-hydroxypropanoate?
ethyl (2S,3S)-3-benzamido-3-(4-fluorophenyl)-2-hydroxypropanoate has a molecular weight of 331.34 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-3-benzamido-3-(4-fluorophenyl)-2-hydroxypropanoate is sourced from PubChem (CID 163362371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).