3-ethyl-2,2-difluoro-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid

C18H25F2NO5 — CID 70348984

IUPAC3-ethyl-2,2-difluoro-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
SMILESCCC(O)(C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(F)(F)C(=O)O
InChIInChI=1S/C18H25F2NO5/c1-5-17(25,18(19,20)14(22)23)13(11-12-9-7-6-8-10-12)21-15(24)26-16(2,3)4/h6-10,13,25H,5,11H2,1-4H3,(H,21,24)(H,22,23)
InChIKeyXMIZVHGDDHCHTE-UHFFFAOYSA-N
MW373.40 g/mol
LogP2.98
Rot. Bonds7

About 3-ethyl-2,2-difluoro-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid

3-ethyl-2,2-difluoro-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid (PubChem CID 70348984) has the molecular formula C18H25F2NO5 and a molecular weight of 373.40 g/mol. Its IUPAC name is 3-ethyl-2,2-difluoro-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid.

Molecular Properties

Compound Name3-ethyl-2,2-difluoro-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
PubChem CID70348984
Molecular FormulaC18H25F2NO5
Molecular Weight373.40 g/mol
Exact Mass373.17
IUPAC Name3-ethyl-2,2-difluoro-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
SMILESCCC(O)(C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(F)(F)C(=O)O
InChIInChI=1S/C18H25F2NO5/c1-5-17(25,18(19,20)14(22)23)13(11-12-9-7-6-8-10-12)21-15(24)26-16(2,3)4/h6-10,13,25H,5,11H2,1-4H3,(H,21,24)(H,22,23)
InChIKeyXMIZVHGDDHCHTE-UHFFFAOYSA-N
XLogP2.98
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.40
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-ethyl-2,2-difluoro-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid with MolForge

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Related Compounds

tert-butyl N-(3-butyl-3-hydroxy-1-phenylheptan-2-yl)carbamate
CID 174995106
tert-butyl N-(3-oxo-1-phenylpentan-2-yl)carbamate
CID 20726658
tert-butyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 58912430
tert-butyl N-(1-amino-1-oxo-3-phenylpropan-2-yl)carbamate
CID 546323
3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-phenylbutanoic acid
CID 18786657
CID 101486195
CID 101486195
lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174145347
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamate
CID 51108543
tert-butyl N-[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 15225080
tert-butyl N-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]selanyl-3-phenylpropan-2-yl]carbamate
CID 102155876
tert-butyl N-(3-methyl-1-phenylbutan-2-yl)carbamate
CID 10491812
(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 14020970

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2,2-difluoro-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid?
The IUPAC name of 3-ethyl-2,2-difluoro-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid (CID 70348984) is 3-ethyl-2,2-difluoro-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid.
What is the SMILES notation for 3-ethyl-2,2-difluoro-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid?
The canonical SMILES for 3-ethyl-2,2-difluoro-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid is CCC(O)(C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(F)(F)C(=O)O.
What is the InChIKey of 3-ethyl-2,2-difluoro-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid?
The InChIKey is XMIZVHGDDHCHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F2NO5/c1-5-17(25,18(19,20)14(22)23)13(11-12-9-7-6-8-10-12)21-15(24)26-16(2,3)4/h6-10,13,25H,5,11H2,1-4H3,(H,21,24)(H,22,23).
What are the key properties of 3-ethyl-2,2-difluoro-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid?
3-ethyl-2,2-difluoro-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid has a molecular weight of 373.40 g/mol, XLogP of 2.98, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2,2-difluoro-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid is sourced from PubChem (CID 70348984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).