(2S)-4-fluoro-3-(fluoromethyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

C10H17F2NO5 — CID 118219392

IUPAC(2S)-4-fluoro-3-(fluoromethyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)O)C(O)(CF)CF
InChIInChI=1S/C10H17F2NO5/c1-9(2,3)18-8(16)13-6(7(14)15)10(17,4-11)5-12/h6,17H,4-5H2,1-3H3,(H,13,16)(H,14,15)/t6-/m1/s1
InChIKeyGFWRELWKHUUREB-ZCFIWIBFSA-N
MW269.24 g/mol
LogP0.63
Rot. Bonds5

About (2S)-4-fluoro-3-(fluoromethyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

(2S)-4-fluoro-3-(fluoromethyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 118219392) has the molecular formula C10H17F2NO5 and a molecular weight of 269.24 g/mol. Its IUPAC name is (2S)-4-fluoro-3-(fluoromethyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-fluoro-3-(fluoromethyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
PubChem CID118219392
Molecular FormulaC10H17F2NO5
Molecular Weight269.24 g/mol
Exact Mass269.11
IUPAC Name(2S)-4-fluoro-3-(fluoromethyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)O)C(O)(CF)CF
InChIInChI=1S/C10H17F2NO5/c1-9(2,3)18-8(16)13-6(7(14)15)10(17,4-11)5-12/h6,17H,4-5H2,1-3H3,(H,13,16)(H,14,15)/t6-/m1/s1
InChIKeyGFWRELWKHUUREB-ZCFIWIBFSA-N
XLogP0.63
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.24
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3,3-dimethyl-2,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 59940785
3-methoxy-2-(methoxycarbonylamino)-3-methylbutanoic acid;3-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 86762796
tert-butyl N-[(2R)-1-fluoro-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 86760074
(2S,7S)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]oct-4-ynedioic acid
CID 10692349
2-[(2-methylpropan-2-yl)oxycarbonyl(15N)amino]propanoic acid
CID 168742763
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2755934
3-(4-fluorophenyl)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 167741154
(2S)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 54117720
tert-butyl N-[3-hydroxy-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamate
CID 90203567
(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 7021114
(2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7020984
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxypropanoic acid
CID 163826503

Frequently Asked Questions

What is the IUPAC name of (2S)-4-fluoro-3-(fluoromethyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The IUPAC name of (2S)-4-fluoro-3-(fluoromethyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 118219392) is (2S)-4-fluoro-3-(fluoromethyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.
What is the SMILES notation for (2S)-4-fluoro-3-(fluoromethyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The canonical SMILES for (2S)-4-fluoro-3-(fluoromethyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is CC(C)(C)OC(=O)N[C@H](C(=O)O)C(O)(CF)CF.
What is the InChIKey of (2S)-4-fluoro-3-(fluoromethyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The InChIKey is GFWRELWKHUUREB-ZCFIWIBFSA-N. The full InChI is InChI=1S/C10H17F2NO5/c1-9(2,3)18-8(16)13-6(7(14)15)10(17,4-11)5-12/h6,17H,4-5H2,1-3H3,(H,13,16)(H,14,15)/t6-/m1/s1.
What are the key properties of (2S)-4-fluoro-3-(fluoromethyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
(2S)-4-fluoro-3-(fluoromethyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 269.24 g/mol, XLogP of 0.63, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-fluoro-3-(fluoromethyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 118219392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).