(2S)-4-fluoro-4-methyl-2-[[(2R)-2-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropanecarbonyl]oxybutanoyl]amino]pentanoic acid

C20H33FN2O7 — CID 172741849

IUPAC(2S)-4-fluoro-4-methyl-2-[[(2R)-2-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropanecarbonyl]oxybutanoyl]amino]pentanoic acid
SMILESCC[C@@H](OC(=O)C1(N(C)C(=O)OC(C)(C)C)CC1)C(=O)N[C@@H](CC(C)(C)F)C(=O)O
InChIInChI=1S/C20H33FN2O7/c1-8-13(14(24)22-12(15(25)26)11-19(5,6)21)29-16(27)20(9-10-20)23(7)17(28)30-18(2,3)4/h12-13H,8-11H2,1-7H3,(H,22,24)(H,25,26)/t12-,13+/m0/s1
InChIKeyJEYJRDYJXVXHBA-QWHCGFSZSA-N
MW432.49 g/mol
LogP2.42
Rot. Bonds9

About (2S)-4-fluoro-4-methyl-2-[[(2R)-2-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropanecarbonyl]oxybutanoyl]amino]pentanoic acid

(2S)-4-fluoro-4-methyl-2-[[(2R)-2-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropanecarbonyl]oxybutanoyl]amino]pentanoic acid (PubChem CID 172741849) has the molecular formula C20H33FN2O7 and a molecular weight of 432.49 g/mol. Its IUPAC name is (2S)-4-fluoro-4-methyl-2-[[(2R)-2-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropanecarbonyl]oxybutanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-fluoro-4-methyl-2-[[(2R)-2-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropanecarbonyl]oxybutanoyl]amino]pentanoic acid
PubChem CID172741849
Molecular FormulaC20H33FN2O7
Molecular Weight432.49 g/mol
Exact Mass432.23
IUPAC Name(2S)-4-fluoro-4-methyl-2-[[(2R)-2-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropanecarbonyl]oxybutanoyl]amino]pentanoic acid
SMILESCC[C@@H](OC(=O)C1(N(C)C(=O)OC(C)(C)C)CC1)C(=O)N[C@@H](CC(C)(C)F)C(=O)O
InChIInChI=1S/C20H33FN2O7/c1-8-13(14(24)22-12(15(25)26)11-19(5,6)21)29-16(27)20(9-10-20)23(7)17(28)30-18(2,3)4/h12-13H,8-11H2,1-7H3,(H,22,24)(H,25,26)/t12-,13+/m0/s1
InChIKeyJEYJRDYJXVXHBA-QWHCGFSZSA-N
XLogP2.42
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.49
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-4-fluoro-4-methyl-2-[[(2R)-2-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropanecarbonyl]oxybutanoyl]amino]pentanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-fluoro-4-methylpentanoic acid
CID 134300907
tert-butyl N-[1-(2-ethoxyacetyl)cyclopropyl]-N-methylcarbamate
CID 165471468
(2S)-2-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(1-fluorocyclopropyl)propanoic acid
CID 175899168
[(2R)-1-[[(2S)-1-[(2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1-oxo-1-(phenoxyamino)propan-2-yl]oxy-4-fluoro-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl] 1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropane-1-carboxylate
CID 139409251
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2755934
(2S)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 54117720
tert-butyl N-[1-(difluoromethoxymethyl)cyclopropyl]-N-methylcarbamate
CID 142576914
2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylamino]butanoic acid
CID 107242134
2-(2,3,3-trimethylbutanoylamino)butanoic acid
CID 120687072
ethyl 4-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 170900777
tert-butyl N-[(3S)-1,1-dibromo-5-fluoro-5-methyl-2-oxohexan-3-yl]carbamate
CID 130185110
(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 7021114

Frequently Asked Questions

What is the IUPAC name of (2S)-4-fluoro-4-methyl-2-[[(2R)-2-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropanecarbonyl]oxybutanoyl]amino]pentanoic acid?
The IUPAC name of (2S)-4-fluoro-4-methyl-2-[[(2R)-2-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropanecarbonyl]oxybutanoyl]amino]pentanoic acid (CID 172741849) is (2S)-4-fluoro-4-methyl-2-[[(2R)-2-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropanecarbonyl]oxybutanoyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-4-fluoro-4-methyl-2-[[(2R)-2-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropanecarbonyl]oxybutanoyl]amino]pentanoic acid?
The canonical SMILES for (2S)-4-fluoro-4-methyl-2-[[(2R)-2-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropanecarbonyl]oxybutanoyl]amino]pentanoic acid is CC[C@@H](OC(=O)C1(N(C)C(=O)OC(C)(C)C)CC1)C(=O)N[C@@H](CC(C)(C)F)C(=O)O.
What is the InChIKey of (2S)-4-fluoro-4-methyl-2-[[(2R)-2-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropanecarbonyl]oxybutanoyl]amino]pentanoic acid?
The InChIKey is JEYJRDYJXVXHBA-QWHCGFSZSA-N. The full InChI is InChI=1S/C20H33FN2O7/c1-8-13(14(24)22-12(15(25)26)11-19(5,6)21)29-16(27)20(9-10-20)23(7)17(28)30-18(2,3)4/h12-13H,8-11H2,1-7H3,(H,22,24)(H,25,26)/t12-,13+/m0/s1.
What are the key properties of (2S)-4-fluoro-4-methyl-2-[[(2R)-2-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropanecarbonyl]oxybutanoyl]amino]pentanoic acid?
(2S)-4-fluoro-4-methyl-2-[[(2R)-2-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropanecarbonyl]oxybutanoyl]amino]pentanoic acid has a molecular weight of 432.49 g/mol, XLogP of 2.42, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-fluoro-4-methyl-2-[[(2R)-2-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropanecarbonyl]oxybutanoyl]amino]pentanoic acid is sourced from PubChem (CID 172741849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).