(3S)-N-cyclopropyl-2-oxo-3-(prop-1-en-2-ylamino)hexanamide

C12H20N2O2 — CID 66813998

IUPAC(3S)-N-cyclopropyl-2-oxo-3-(prop-1-en-2-ylamino)hexanamide
SMILESC=C(C)N[C@@H](CCC)C(=O)C(=O)NC1CC1
InChIInChI=1S/C12H20N2O2/c1-4-5-10(13-8(2)3)11(15)12(16)14-9-6-7-9/h9-10,13H,2,4-7H2,1,3H3,(H,14,16)/t10-/m0/s1
InChIKeySDIVNRVELBERKV-JTQLQIEISA-N
MW224.30 g/mol
LogP1.13
Rot. Bonds7

About (3S)-N-cyclopropyl-2-oxo-3-(prop-1-en-2-ylamino)hexanamide

(3S)-N-cyclopropyl-2-oxo-3-(prop-1-en-2-ylamino)hexanamide (PubChem CID 66813998) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is (3S)-N-cyclopropyl-2-oxo-3-(prop-1-en-2-ylamino)hexanamide.

Molecular Properties

Compound Name(3S)-N-cyclopropyl-2-oxo-3-(prop-1-en-2-ylamino)hexanamide
PubChem CID66813998
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name(3S)-N-cyclopropyl-2-oxo-3-(prop-1-en-2-ylamino)hexanamide
SMILESC=C(C)N[C@@H](CCC)C(=O)C(=O)NC1CC1
InChIInChI=1S/C12H20N2O2/c1-4-5-10(13-8(2)3)11(15)12(16)14-9-6-7-9/h9-10,13H,2,4-7H2,1,3H3,(H,14,16)/t10-/m0/s1
InChIKeySDIVNRVELBERKV-JTQLQIEISA-N
XLogP1.13
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.13
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-3-(2,2-dimethylpropanoylamino)-2-oxohexanamide
CID 58973568
3-(butan-2-ylamino)-N-cyclopentyl-2-oxohexanamide
CID 70287689
(2R)-2-(cyclopropylcarbamoylamino)pentanoic acid
CID 107564781
3-acetyl-N-[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 123573293
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
N-cycloheptyl-2-methylpentanamide
CID 4532030
(2S)-2-[(4-ethylcyclohexyl)carbamoylamino]pentanoic acid
CID 107566467
(3S)-N-cyclopropyl-2,3-dihydroxyhexanamide
CID 123542351
methyl N-(2-methyl-3-oxohept-1-en-4-yl)carbamate
CID 163422911
(2R)-2-(cyclooctylcarbamoylamino)pentanoic acid
CID 107565953
(2R)-2-(2-methylprop-2-enoylamino)pentanoic acid
CID 102242630

Frequently Asked Questions

What is the IUPAC name of (3S)-N-cyclopropyl-2-oxo-3-(prop-1-en-2-ylamino)hexanamide?
The IUPAC name of (3S)-N-cyclopropyl-2-oxo-3-(prop-1-en-2-ylamino)hexanamide (CID 66813998) is (3S)-N-cyclopropyl-2-oxo-3-(prop-1-en-2-ylamino)hexanamide.
What is the SMILES notation for (3S)-N-cyclopropyl-2-oxo-3-(prop-1-en-2-ylamino)hexanamide?
The canonical SMILES for (3S)-N-cyclopropyl-2-oxo-3-(prop-1-en-2-ylamino)hexanamide is C=C(C)N[C@@H](CCC)C(=O)C(=O)NC1CC1.
What is the InChIKey of (3S)-N-cyclopropyl-2-oxo-3-(prop-1-en-2-ylamino)hexanamide?
The InChIKey is SDIVNRVELBERKV-JTQLQIEISA-N. The full InChI is InChI=1S/C12H20N2O2/c1-4-5-10(13-8(2)3)11(15)12(16)14-9-6-7-9/h9-10,13H,2,4-7H2,1,3H3,(H,14,16)/t10-/m0/s1.
What are the key properties of (3S)-N-cyclopropyl-2-oxo-3-(prop-1-en-2-ylamino)hexanamide?
(3S)-N-cyclopropyl-2-oxo-3-(prop-1-en-2-ylamino)hexanamide has a molecular weight of 224.30 g/mol, XLogP of 1.13, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-cyclopropyl-2-oxo-3-(prop-1-en-2-ylamino)hexanamide is sourced from PubChem (CID 66813998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).