methyl (2R,3S)-3-(2,4-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C15H19F2NO5 — CID 15276486

IUPACmethyl (2R,3S)-3-(2,4-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c1ccc(F)cc1F
InChIInChI=1S/C15H19F2NO5/c1-15(2,3)23-14(21)18-11(12(19)13(20)22-4)9-6-5-8(16)7-10(9)17/h5-7,11-12,19H,1-4H3,(H,18,21)/t11-,12+/m0/s1
InChIKeyLPIBXDQNXWZZKZ-NWDGAFQWSA-N
MW331.32 g/mol
LogP2.06
Rot. Bonds4

About methyl (2R,3S)-3-(2,4-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl (2R,3S)-3-(2,4-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 15276486) has the molecular formula C15H19F2NO5 and a molecular weight of 331.32 g/mol. Its IUPAC name is methyl (2R,3S)-3-(2,4-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-(2,4-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID15276486
Molecular FormulaC15H19F2NO5
Molecular Weight331.32 g/mol
Exact Mass331.12
IUPAC Namemethyl (2R,3S)-3-(2,4-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c1ccc(F)cc1F
InChIInChI=1S/C15H19F2NO5/c1-15(2,3)23-14(21)18-11(12(19)13(20)22-4)9-6-5-8(16)7-10(9)17/h5-7,11-12,19H,1-4H3,(H,18,21)/t11-,12+/m0/s1
InChIKeyLPIBXDQNXWZZKZ-NWDGAFQWSA-N
XLogP2.06
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (2R,3S)-3-(2,4-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate with MolForge

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Related Compounds

(2R)-2-{[(tert-butoxy)carbonyl]amino}-2-phenylacetic acid
CID 2755953
(2S)-2-(((tert-butoxy)carbonyl)amino)-2-phenylacetic acid
CID 11010409
Benzenepropanoic acid, beta-(benzoylamino)-alpha-hydroxy-, methyl ester, (alphaR,betaS)-
CID 182104
2-(((Tert-butoxy)carbonyl)amino)-2-phenylacetic acid
CID 571805
(2R,3S)-3-Phenylisoserine methyl ester
CID 10176516
Propan-2-yl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 6636318
(2S)-2-(((tert-butoxy)carbonyl)amino)-2-(4-fluorophenyl)acetic acid
CID 2734497
3-{[(Tert-butoxy)carbonyl]amino}-3-phenylpropanoic acid
CID 2756815
(3R)-3-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanoic acid
CID 7009108
(R)-3-(tert-butoxycarbonylamino)-4-(2,4,5-trifluorophenyl)butanoic acid
CID 7146288
Ethyl (I+-R,I2S)-I2-(benzoylamino)-I+--hydroxybenzenepropanoate
CID 9883276
(4S,5R)-3-(tert-Butoxycarbonyl)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-5-carboxylic acid
CID 10969286

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-(2,4-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl (2R,3S)-3-(2,4-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 15276486) is methyl (2R,3S)-3-(2,4-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl (2R,3S)-3-(2,4-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl (2R,3S)-3-(2,4-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c1ccc(F)cc1F.
What is the InChIKey of methyl (2R,3S)-3-(2,4-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is LPIBXDQNXWZZKZ-NWDGAFQWSA-N. The full InChI is InChI=1S/C15H19F2NO5/c1-15(2,3)23-14(21)18-11(12(19)13(20)22-4)9-6-5-8(16)7-10(9)17/h5-7,11-12,19H,1-4H3,(H,18,21)/t11-,12+/m0/s1.
What are the key properties of methyl (2R,3S)-3-(2,4-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl (2R,3S)-3-(2,4-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 331.32 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-(2,4-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 15276486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).