tert-butyl 3-[[1-(cyclopropylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-prop-2-enylhexanoate

C24H42N2O4 — CID 19083200

IUPACtert-butyl 3-[[1-(cyclopropylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-prop-2-enylhexanoate
SMILESC=CCC(C(=O)OC(C)(C)C)C(CC(C)C)C(=O)NC(C(=O)NC1CC1)C(C)(C)C
InChIInChI=1S/C24H42N2O4/c1-10-11-17(22(29)30-24(7,8)9)18(14-15(2)3)20(27)26-19(23(4,5)6)21(28)25-16-12-13-16/h10,15-19H,1,11-14H2,2-9H3,(H,25,28)(H,26,27)
InChIKeyHSKTZTRNPWRAGB-UHFFFAOYSA-N
MW422.61 g/mol
LogP3.99
Rot. Bonds10

About tert-butyl 3-[[1-(cyclopropylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-prop-2-enylhexanoate

tert-butyl 3-[[1-(cyclopropylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-prop-2-enylhexanoate (PubChem CID 19083200) has the molecular formula C24H42N2O4 and a molecular weight of 422.61 g/mol. Its IUPAC name is tert-butyl 3-[[1-(cyclopropylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-prop-2-enylhexanoate.

Molecular Properties

Compound Nametert-butyl 3-[[1-(cyclopropylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-prop-2-enylhexanoate
PubChem CID19083200
Molecular FormulaC24H42N2O4
Molecular Weight422.61 g/mol
Exact Mass422.31
IUPAC Nametert-butyl 3-[[1-(cyclopropylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-prop-2-enylhexanoate
SMILESC=CCC(C(=O)OC(C)(C)C)C(CC(C)C)C(=O)NC(C(=O)NC1CC1)C(C)(C)C
InChIInChI=1S/C24H42N2O4/c1-10-11-17(22(29)30-24(7,8)9)18(14-15(2)3)20(27)26-19(23(4,5)6)21(28)25-16-12-13-16/h10,15-19H,1,11-14H2,2-9H3,(H,25,28)(H,26,27)
InChIKeyHSKTZTRNPWRAGB-UHFFFAOYSA-N
XLogP3.99
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.61
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl 3-[[1-(cyclopropylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-prop-2-enylhexanoate with MolForge

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Related Compounds

(2S,3R)-3-[[3-fluoro-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-prop-2-enylhexanoic acid
CID 88380696
2-[1-(1-Cyclopropylcarbamoyl-2,2-dimethyl-propylcarbamoyl)-3-methyl-butyl]-pent-4-enoic acid
CID 54415848
methyl (2S)-3-[(1-amino-2,3,3-trimethyl-1-oxobutan-2-yl)carbamoyl]-5-methyl-2-prop-2-enylhexanoate
CID 56992266
Ethyl 5,7-diethyl-3,5,7-trimethyl-4-[2-(methylamino)butanoylamino]non-8-enoate
CID 91052733
[(2R)-2-[[(2S)-1-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carbonyl]amino]pent-4-enoyl]azanium
CID 144711412
(2S,3R)-3-[[3,3-dimethyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamoyl]-5-methyl-2-prop-2-enylhexanoic acid
CID 10619051
(2S,3S)-3-[[3,3-dimethyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamoyl]-5-methyl-2-prop-2-enylhexanoic acid
CID 135779860
tert-butyl (3R)-3-[(2S)-2-[[(2R)-1-amino-1-oxopent-4-en-2-yl]carbamoyl]pyrrolidine-1-carbonyl]dec-9-enoate
CID 144711413

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[1-(cyclopropylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-prop-2-enylhexanoate?
The IUPAC name of tert-butyl 3-[[1-(cyclopropylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-prop-2-enylhexanoate (CID 19083200) is tert-butyl 3-[[1-(cyclopropylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-prop-2-enylhexanoate.
What is the SMILES notation for tert-butyl 3-[[1-(cyclopropylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-prop-2-enylhexanoate?
The canonical SMILES for tert-butyl 3-[[1-(cyclopropylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-prop-2-enylhexanoate is C=CCC(C(=O)OC(C)(C)C)C(CC(C)C)C(=O)NC(C(=O)NC1CC1)C(C)(C)C.
What is the InChIKey of tert-butyl 3-[[1-(cyclopropylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-prop-2-enylhexanoate?
The InChIKey is HSKTZTRNPWRAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N2O4/c1-10-11-17(22(29)30-24(7,8)9)18(14-15(2)3)20(27)26-19(23(4,5)6)21(28)25-16-12-13-16/h10,15-19H,1,11-14H2,2-9H3,(H,25,28)(H,26,27).
What are the key properties of tert-butyl 3-[[1-(cyclopropylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-prop-2-enylhexanoate?
tert-butyl 3-[[1-(cyclopropylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-prop-2-enylhexanoate has a molecular weight of 422.61 g/mol, XLogP of 3.99, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[1-(cyclopropylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-prop-2-enylhexanoate is sourced from PubChem (CID 19083200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).