2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methoxy-3-methylbutanoic acid

C14H25NO5 — CID 116502100

IUPAC2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methoxy-3-methylbutanoic acid
SMILESCOCC(C)C(C(=O)O)N(C(=O)OC(C)(C)C)C1CC1
InChIInChI=1S/C14H25NO5/c1-9(8-19-5)11(12(16)17)15(10-6-7-10)13(18)20-14(2,3)4/h9-11H,6-8H2,1-5H3,(H,16,17)
InChIKeyWXCLRCIYEGPYNB-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.12
Rot. Bonds6

About 2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methoxy-3-methylbutanoic acid

2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methoxy-3-methylbutanoic acid (PubChem CID 116502100) has the molecular formula C14H25NO5 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methoxy-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methoxy-3-methylbutanoic acid
PubChem CID116502100
Molecular FormulaC14H25NO5
Molecular Weight287.36 g/mol
Exact Mass287.17
IUPAC Name2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methoxy-3-methylbutanoic acid
SMILESCOCC(C)C(C(=O)O)N(C(=O)OC(C)(C)C)C1CC1
InChIInChI=1S/C14H25NO5/c1-9(8-19-5)11(12(16)17)15(10-6-7-10)13(18)20-14(2,3)4/h9-11H,6-8H2,1-5H3,(H,16,17)
InChIKeyWXCLRCIYEGPYNB-UHFFFAOYSA-N
XLogP2.12
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methyl-5-oxopentanoic acid
CID 174593335
tert-butyl N-cyclopropyl-N-(3-oxohexan-2-yl)carbamate
CID 165464943
(2S,3S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylpentanoic acid
CID 22806266
tert-butyl N-cyclopropyl-N-[2-(cyclopropylamino)-1-hydroxy-2-oxoethyl]carbamate
CID 69406259
N-cyclohexylcyclohexanamine;2-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 67708321
3-methoxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 85357237
(2S)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoic acid
CID 146192524
(2S)-2-[[(3S)-3-hydroxy-4-methoxybutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 138483692
tert-butyl N-[1-(2-hydroxyethyl)piperidin-4-yl]-N-propan-2-ylcarbamate
CID 66566034
tert-butyl N-cyclohexyl-N-[(2R)-1-oxopropan-2-yl]carbamate
CID 140993360
(2S,3S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[(3S)-oxolan-3-yl]oxybutanoic acid
CID 86718371
methyl 2-[2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]propanoate
CID 103711065

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methoxy-3-methylbutanoic acid?
The IUPAC name of 2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methoxy-3-methylbutanoic acid (CID 116502100) is 2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methoxy-3-methylbutanoic acid.
What is the SMILES notation for 2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methoxy-3-methylbutanoic acid?
The canonical SMILES for 2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methoxy-3-methylbutanoic acid is COCC(C)C(C(=O)O)N(C(=O)OC(C)(C)C)C1CC1.
What is the InChIKey of 2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methoxy-3-methylbutanoic acid?
The InChIKey is WXCLRCIYEGPYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO5/c1-9(8-19-5)11(12(16)17)15(10-6-7-10)13(18)20-14(2,3)4/h9-11H,6-8H2,1-5H3,(H,16,17).
What are the key properties of 2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methoxy-3-methylbutanoic acid?
2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methoxy-3-methylbutanoic acid has a molecular weight of 287.36 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methoxy-3-methylbutanoic acid is sourced from PubChem (CID 116502100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).