3-[[1-(cyclopropylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-methylidenehexanoic acid

C18H30N2O4 — CID 54444274

IUPAC3-[[1-(cyclopropylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-methylidenehexanoic acid
SMILESC=C(C(=O)O)C(CC(C)C)C(=O)NC(C(=O)NC1CC1)C(C)(C)C
InChIInChI=1S/C18H30N2O4/c1-10(2)9-13(11(3)17(23)24)15(21)20-14(18(4,5)6)16(22)19-12-7-8-12/h10,12-14H,3,7-9H2,1-2,4-6H3,(H,19,22)(H,20,21)(H,23,24)
InChIKeyWQJOABJXMLYUEO-UHFFFAOYSA-N
MW338.45 g/mol
LogP2.10
Rot. Bonds8

About 3-[[1-(cyclopropylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-methylidenehexanoic acid

3-[[1-(cyclopropylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-methylidenehexanoic acid (PubChem CID 54444274) has the molecular formula C18H30N2O4 and a molecular weight of 338.45 g/mol. Its IUPAC name is 3-[[1-(cyclopropylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-methylidenehexanoic acid.

Molecular Properties

Compound Name3-[[1-(cyclopropylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-methylidenehexanoic acid
PubChem CID54444274
Molecular FormulaC18H30N2O4
Molecular Weight338.45 g/mol
Exact Mass338.22
IUPAC Name3-[[1-(cyclopropylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-methylidenehexanoic acid
SMILESC=C(C(=O)O)C(CC(C)C)C(=O)NC(C(=O)NC1CC1)C(C)(C)C
InChIInChI=1S/C18H30N2O4/c1-10(2)9-13(11(3)17(23)24)15(21)20-14(18(4,5)6)16(22)19-12-7-8-12/h10,12-14H,3,7-9H2,1-2,4-6H3,(H,19,22)(H,20,21)(H,23,24)
InChIKeyWQJOABJXMLYUEO-UHFFFAOYSA-N
XLogP2.10
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[[1-(cyclopropylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-methylidenehexanoic acid with MolForge

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Related Compounds

(2S)-2-(tert-butylcarbamoylamino)-N-cyclopropyl-3,3-dimethylbutanamide
CID 173105917
tert-butyl N-[1-(cyclopropylamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 24689176
(2S)-N-cyclopropyl-4-methyl-2-(methylamino)pentanamide
CID 163408446
(2R)-N-[(2S)-1-(4-benzamidopiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
CID 11962301
2-[[2-[1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-3,3-dimethylbutanoic acid
CID 21299462
(2S)-2-amino-4-methyl-N-(1-oxothian-4-yl)pentanamide
CID 104864648
(2R)-2-amino-4-methyl-N-(1-oxothian-4-yl)pentanamide
CID 104904016
1-cyclopropyl-3-(2,2-dimethyl-4-oxopentan-3-yl)urea;ethane
CID 143418948
N-(2,2,5-trimethylhexan-3-yl)carbamoyl fluoride
CID 171608792
3-[[1-(cyclopentylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-phenylhexanoic acid
CID 75018149
2-methyl-N-[4-(2-methylpropanoylamino)cyclohexyl]propanamide
CID 5083762
cis-(1R,3S)-3-[[(2R)-2-amino-4-methylpentanoyl]amino]cyclopentane-1-carboxylic acid
CID 114173473

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(cyclopropylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-methylidenehexanoic acid?
The IUPAC name of 3-[[1-(cyclopropylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-methylidenehexanoic acid (CID 54444274) is 3-[[1-(cyclopropylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-methylidenehexanoic acid.
What is the SMILES notation for 3-[[1-(cyclopropylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-methylidenehexanoic acid?
The canonical SMILES for 3-[[1-(cyclopropylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-methylidenehexanoic acid is C=C(C(=O)O)C(CC(C)C)C(=O)NC(C(=O)NC1CC1)C(C)(C)C.
What is the InChIKey of 3-[[1-(cyclopropylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-methylidenehexanoic acid?
The InChIKey is WQJOABJXMLYUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O4/c1-10(2)9-13(11(3)17(23)24)15(21)20-14(18(4,5)6)16(22)19-12-7-8-12/h10,12-14H,3,7-9H2,1-2,4-6H3,(H,19,22)(H,20,21)(H,23,24).
What are the key properties of 3-[[1-(cyclopropylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-methylidenehexanoic acid?
3-[[1-(cyclopropylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-methylidenehexanoic acid has a molecular weight of 338.45 g/mol, XLogP of 2.10, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(cyclopropylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-methylidenehexanoic acid is sourced from PubChem (CID 54444274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).