(2S)-5-ethoxy-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid

C12H19F2NO6 — CID 11358833

IUPAC(2S)-5-ethoxy-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
SMILESCCOC(=O)C(F)(F)C[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C12H19F2NO6/c1-5-20-9(18)12(13,14)6-7(8(16)17)15-10(19)21-11(2,3)4/h7H,5-6H2,1-4H3,(H,15,19)(H,16,17)/t7-/m0/s1
InChIKeyFHTYJERZVQLQOO-ZETCQYMHSA-N
MW311.28 g/mol
LogP1.55
Rot. Bonds6

About (2S)-5-ethoxy-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid

(2S)-5-ethoxy-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid (PubChem CID 11358833) has the molecular formula C12H19F2NO6 and a molecular weight of 311.28 g/mol. Its IUPAC name is (2S)-5-ethoxy-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-ethoxy-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
PubChem CID11358833
Molecular FormulaC12H19F2NO6
Molecular Weight311.28 g/mol
Exact Mass311.12
IUPAC Name(2S)-5-ethoxy-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
SMILESCCOC(=O)C(F)(F)C[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C12H19F2NO6/c1-5-20-9(18)12(13,14)6-7(8(16)17)15-10(19)21-11(2,3)4/h7H,5-6H2,1-4H3,(H,15,19)(H,16,17)/t7-/m0/s1
InChIKeyFHTYJERZVQLQOO-ZETCQYMHSA-N
XLogP1.55
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.28
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-{[(tert-butoxy)carbonyl]amino}pentanedioic acid
CID 2724758
2-{[(Tert-butoxy)carbonyl]amino}pentanedioic acid
CID 433622
(S)-2-((tert-butoxycarbonyl)amino)-5-methoxy-5-oxopentanoic acid
CID 7018756
2-(((Tert-butoxy)carbonyl)amino)-2-(oxan-4-yl)acetic acid
CID 22309198
(2S)-5-(tert-butoxy)-2-{[(tert-butoxy)carbonyl]amino}-5-oxopentanoic acid
CID 6993432
Boc-D-Glu-OMe
CID 7018752
(2R)-2-{[(tert-butoxy)carbonyl]amino}pentanedioic acid
CID 7019046
Dimethyl N-(tert-Butoxycarbonyl)-L-glutamate
CID 2734644
(4S)-5-(tert-butoxy)-4-{[(tert-butoxy)carbonyl]amino}-5-oxopentanoic acid
CID 6993444
5-Cyclohexyl hydrogen N-((1,1-dimethylethoxy)carbonyl)-L-glutamate
CID 7017890
(4R)-5-(tert-butoxy)-4-{[(tert-butoxy)carbonyl]amino}-5-oxopentanoic acid
CID 7018746
(4S)-4-(((tert-butoxy)carbonyl)amino)-5-methoxy-5-oxopentanoic acid
CID 7018754

Frequently Asked Questions

What is the IUPAC name of (2S)-5-ethoxy-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-ethoxy-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid (CID 11358833) is (2S)-5-ethoxy-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-ethoxy-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-ethoxy-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid is CCOC(=O)C(F)(F)C[C@H](NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-5-ethoxy-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid?
The InChIKey is FHTYJERZVQLQOO-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H19F2NO6/c1-5-20-9(18)12(13,14)6-7(8(16)17)15-10(19)21-11(2,3)4/h7H,5-6H2,1-4H3,(H,15,19)(H,16,17)/t7-/m0/s1.
What are the key properties of (2S)-5-ethoxy-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid?
(2S)-5-ethoxy-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid has a molecular weight of 311.28 g/mol, XLogP of 1.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-ethoxy-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid is sourced from PubChem (CID 11358833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).