(2R)-2-amino-3-[[3-(4-ethyl-2-methyl-1,3-oxazolidin-5-yl)-5-fluorobenzoyl]amino]propanoic acid

C16H22FN3O4 — CID 167115962

IUPAC(2R)-2-amino-3-[[3-(4-ethyl-2-methyl-1,3-oxazolidin-5-yl)-5-fluorobenzoyl]amino]propanoic acid
SMILESCCC1NC(C)OC1c1cc(F)cc(C(=O)NC[C@@H](N)C(=O)O)c1
InChIInChI=1S/C16H22FN3O4/c1-3-13-14(24-8(2)20-13)9-4-10(6-11(17)5-9)15(21)19-7-12(18)16(22)23/h4-6,8,12-14,20H,3,7,18H2,1-2H3,(H,19,21)(H,22,23)/t8?,12-,13?,14?/m1/s1
InChIKeyYSFDVACDOBPMNX-KWXWLGFMSA-N
MW339.37 g/mol
LogP0.75
Rot. Bonds6

About (2R)-2-amino-3-[[3-(4-ethyl-2-methyl-1,3-oxazolidin-5-yl)-5-fluorobenzoyl]amino]propanoic acid

(2R)-2-amino-3-[[3-(4-ethyl-2-methyl-1,3-oxazolidin-5-yl)-5-fluorobenzoyl]amino]propanoic acid (PubChem CID 167115962) has the molecular formula C16H22FN3O4 and a molecular weight of 339.37 g/mol. Its IUPAC name is (2R)-2-amino-3-[[3-(4-ethyl-2-methyl-1,3-oxazolidin-5-yl)-5-fluorobenzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[[3-(4-ethyl-2-methyl-1,3-oxazolidin-5-yl)-5-fluorobenzoyl]amino]propanoic acid
PubChem CID167115962
Molecular FormulaC16H22FN3O4
Molecular Weight339.37 g/mol
Exact Mass339.16
IUPAC Name(2R)-2-amino-3-[[3-(4-ethyl-2-methyl-1,3-oxazolidin-5-yl)-5-fluorobenzoyl]amino]propanoic acid
SMILESCCC1NC(C)OC1c1cc(F)cc(C(=O)NC[C@@H](N)C(=O)O)c1
InChIInChI=1S/C16H22FN3O4/c1-3-13-14(24-8(2)20-13)9-4-10(6-11(17)5-9)15(21)19-7-12(18)16(22)23/h4-6,8,12-14,20H,3,7,18H2,1-2H3,(H,19,21)(H,22,23)/t8?,12-,13?,14?/m1/s1
InChIKeyYSFDVACDOBPMNX-KWXWLGFMSA-N
XLogP0.75
TPSA113.68 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 50.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2R)-2-amino-3-[[3-(4-ethyl-2-methyl-1,3-oxazolidin-5-yl)-5-fluorobenzoyl]amino]propanoic acid with MolForge

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Related Compounds

(4S,9R,11S,14R,15S,20E)-14-hydroxy-15-(2-methylprop-1-enyl)-3,12,18-trioxa-8,16-diazatetracyclo[20.3.1.18,11.04,9]heptacosa-1(25),5,20,22(26),23-pentaene-2,7,13,17-tetrone
CID 10480947
(4S,9R,11S,14R,15S,20Z)-14-hydroxy-15-(2-methylprop-1-enyl)-3,12,18-trioxa-8,16-diazatetracyclo[20.3.1.18,11.04,9]heptacosa-1(25),5,20,22(26),23-pentaene-2,7,13,17-tetrone
CID 52946305
(2R)-2-amino-3-[[3-fluoro-5-(2-methoxypropan-2-yl)benzoyl]amino]propanoic acid
CID 164527480
N-(2-amino-2-oxoethyl)-4-[2-[2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]propyl]benzamide
CID 14279422
4-fluoro-3-[[methyl-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]methyl]benzoic acid
CID 18346794
4-fluoro-3-[[methyl-[(2S)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]methyl]benzoic acid
CID 18346796
4-fluoro-3-[[methyl-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]methyl]benzoic acid
CID 18346798
4-fluoro-3-[[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]-methylamino]methyl]benzoic acid
CID 18346802
3-Amino-4-[[2-fluoro-5-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl-[3-[2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethoxy]ethoxy]propyl]amino]-4-oxobutanoic acid
CID 21982923
3-Amino-4-[[2-fluoro-5-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]-4-oxobutanoic acid
CID 21982925
3-Amino-4-[[2-fluoro-5-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-4-oxobutanoic acid
CID 21982939
tert-butyl 4-fluoro-3-[[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]-(2-phenylethyl)amino]methyl]benzoate
CID 53634974

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[[3-(4-ethyl-2-methyl-1,3-oxazolidin-5-yl)-5-fluorobenzoyl]amino]propanoic acid?
The IUPAC name of (2R)-2-amino-3-[[3-(4-ethyl-2-methyl-1,3-oxazolidin-5-yl)-5-fluorobenzoyl]amino]propanoic acid (CID 167115962) is (2R)-2-amino-3-[[3-(4-ethyl-2-methyl-1,3-oxazolidin-5-yl)-5-fluorobenzoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[[3-(4-ethyl-2-methyl-1,3-oxazolidin-5-yl)-5-fluorobenzoyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-amino-3-[[3-(4-ethyl-2-methyl-1,3-oxazolidin-5-yl)-5-fluorobenzoyl]amino]propanoic acid is CCC1NC(C)OC1c1cc(F)cc(C(=O)NC[C@@H](N)C(=O)O)c1.
What is the InChIKey of (2R)-2-amino-3-[[3-(4-ethyl-2-methyl-1,3-oxazolidin-5-yl)-5-fluorobenzoyl]amino]propanoic acid?
The InChIKey is YSFDVACDOBPMNX-KWXWLGFMSA-N. The full InChI is InChI=1S/C16H22FN3O4/c1-3-13-14(24-8(2)20-13)9-4-10(6-11(17)5-9)15(21)19-7-12(18)16(22)23/h4-6,8,12-14,20H,3,7,18H2,1-2H3,(H,19,21)(H,22,23)/t8?,12-,13?,14?/m1/s1.
What are the key properties of (2R)-2-amino-3-[[3-(4-ethyl-2-methyl-1,3-oxazolidin-5-yl)-5-fluorobenzoyl]amino]propanoic acid?
(2R)-2-amino-3-[[3-(4-ethyl-2-methyl-1,3-oxazolidin-5-yl)-5-fluorobenzoyl]amino]propanoic acid has a molecular weight of 339.37 g/mol, XLogP of 0.75, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[[3-(4-ethyl-2-methyl-1,3-oxazolidin-5-yl)-5-fluorobenzoyl]amino]propanoic acid is sourced from PubChem (CID 167115962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).