(3S)-N-cyclopropyl-3-(2,2-dimethylpropanoylamino)-2-oxohexanamide

C14H24N2O3 — CID 58973568

IUPAC(3S)-N-cyclopropyl-3-(2,2-dimethylpropanoylamino)-2-oxohexanamide
SMILESCCC[C@H](NC(=O)C(C)(C)C)C(=O)C(=O)NC1CC1
InChIInChI=1S/C14H24N2O3/c1-5-6-10(16-13(19)14(2,3)4)11(17)12(18)15-9-7-8-9/h9-10H,5-8H2,1-4H3,(H,15,18)(H,16,19)/t10-/m0/s1
InChIKeyJNJBGNJVPLGHHM-JTQLQIEISA-N
MW268.36 g/mol
LogP1.17
Rot. Bonds6

About (3S)-N-cyclopropyl-3-(2,2-dimethylpropanoylamino)-2-oxohexanamide

(3S)-N-cyclopropyl-3-(2,2-dimethylpropanoylamino)-2-oxohexanamide (PubChem CID 58973568) has the molecular formula C14H24N2O3 and a molecular weight of 268.36 g/mol. Its IUPAC name is (3S)-N-cyclopropyl-3-(2,2-dimethylpropanoylamino)-2-oxohexanamide.

Molecular Properties

Compound Name(3S)-N-cyclopropyl-3-(2,2-dimethylpropanoylamino)-2-oxohexanamide
PubChem CID58973568
Molecular FormulaC14H24N2O3
Molecular Weight268.36 g/mol
Exact Mass268.18
IUPAC Name(3S)-N-cyclopropyl-3-(2,2-dimethylpropanoylamino)-2-oxohexanamide
SMILESCCC[C@H](NC(=O)C(C)(C)C)C(=O)C(=O)NC1CC1
InChIInChI=1S/C14H24N2O3/c1-5-6-10(16-13(19)14(2,3)4)11(17)12(18)15-9-7-8-9/h9-10H,5-8H2,1-4H3,(H,15,18)(H,16,19)/t10-/m0/s1
InChIKeyJNJBGNJVPLGHHM-JTQLQIEISA-N
XLogP1.17
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-N-cyclopropyl-2-oxo-3-(prop-1-en-2-ylamino)hexanamide
CID 66813998
(2S)-N-[(2S)-4-(cyclopropylamino)-1-[(3S)-2-hydroxypyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[[(2R)-2-(2,2-dimethylpropanoylamino)-3-phenylpropanoyl]amino]pentanamide
CID 167255090
(2S)-2-[[(2R)-2-cyclohexyl-2-(2,2-dimethylpropanoylamino)acetyl]amino]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]pentanamide
CID 167254611
(2S,4S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(2,2-dimethylpropanoylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide
CID 163922516
N-(1-amino-1-sulfanylidenepentan-2-yl)-2,2-dimethylpropanamide
CID 61121494
3-(butan-2-ylamino)-N-cyclopentyl-2-oxohexanamide
CID 70287689
(2R)-2-(cyclopropylcarbamoylamino)pentanoic acid
CID 107564781
(3S,3aS,6aS)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-3-carboxamide
CID 70331424
(2S)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-methylpyrrolidine-2-carboxamide
CID 70310492
N-[(3S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 175881116
N-(4-bromocyclohexyl)-2-methylpentanamide
CID 114309002
2,2-dimethyl-N-(4-methylcycloheptyl)propanamide
CID 102795217

Frequently Asked Questions

What is the IUPAC name of (3S)-N-cyclopropyl-3-(2,2-dimethylpropanoylamino)-2-oxohexanamide?
The IUPAC name of (3S)-N-cyclopropyl-3-(2,2-dimethylpropanoylamino)-2-oxohexanamide (CID 58973568) is (3S)-N-cyclopropyl-3-(2,2-dimethylpropanoylamino)-2-oxohexanamide.
What is the SMILES notation for (3S)-N-cyclopropyl-3-(2,2-dimethylpropanoylamino)-2-oxohexanamide?
The canonical SMILES for (3S)-N-cyclopropyl-3-(2,2-dimethylpropanoylamino)-2-oxohexanamide is CCC[C@H](NC(=O)C(C)(C)C)C(=O)C(=O)NC1CC1.
What is the InChIKey of (3S)-N-cyclopropyl-3-(2,2-dimethylpropanoylamino)-2-oxohexanamide?
The InChIKey is JNJBGNJVPLGHHM-JTQLQIEISA-N. The full InChI is InChI=1S/C14H24N2O3/c1-5-6-10(16-13(19)14(2,3)4)11(17)12(18)15-9-7-8-9/h9-10H,5-8H2,1-4H3,(H,15,18)(H,16,19)/t10-/m0/s1.
What are the key properties of (3S)-N-cyclopropyl-3-(2,2-dimethylpropanoylamino)-2-oxohexanamide?
(3S)-N-cyclopropyl-3-(2,2-dimethylpropanoylamino)-2-oxohexanamide has a molecular weight of 268.36 g/mol, XLogP of 1.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-cyclopropyl-3-(2,2-dimethylpropanoylamino)-2-oxohexanamide is sourced from PubChem (CID 58973568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).