(2S)-N-[(1S,2S)-2-[acetyl(methyl)amino]cyclohexyl]-2-amino-3-methylbutanamide

C14H27N3O2 — CID 96554628

IUPAC(2S)-N-[(1S,2S)-2-[acetyl(methyl)amino]cyclohexyl]-2-amino-3-methylbutanamide
SMILESCC(=O)N(C)[C@H]1CCCC[C@@H]1NC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C14H27N3O2/c1-9(2)13(15)14(19)16-11-7-5-6-8-12(11)17(4)10(3)18/h9,11-13H,5-8,15H2,1-4H3,(H,16,19)/t11-,12-,13-/m0/s1
InChIKeyWPTRVKASVHYJAX-AVGNSLFASA-N
MW269.39 g/mol
LogP0.88
Rot. Bonds4

About (2S)-N-[(1S,2S)-2-[acetyl(methyl)amino]cyclohexyl]-2-amino-3-methylbutanamide

(2S)-N-[(1S,2S)-2-[acetyl(methyl)amino]cyclohexyl]-2-amino-3-methylbutanamide (PubChem CID 96554628) has the molecular formula C14H27N3O2 and a molecular weight of 269.39 g/mol. Its IUPAC name is (2S)-N-[(1S,2S)-2-[acetyl(methyl)amino]cyclohexyl]-2-amino-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-[(1S,2S)-2-[acetyl(methyl)amino]cyclohexyl]-2-amino-3-methylbutanamide
PubChem CID96554628
Molecular FormulaC14H27N3O2
Molecular Weight269.39 g/mol
Exact Mass269.21
IUPAC Name(2S)-N-[(1S,2S)-2-[acetyl(methyl)amino]cyclohexyl]-2-amino-3-methylbutanamide
SMILESCC(=O)N(C)[C@H]1CCCC[C@@H]1NC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C14H27N3O2/c1-9(2)13(15)14(19)16-11-7-5-6-8-12(11)17(4)10(3)18/h9,11-13H,5-8,15H2,1-4H3,(H,16,19)/t11-,12-,13-/m0/s1
InChIKeyWPTRVKASVHYJAX-AVGNSLFASA-N
XLogP0.88
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-N-[(1S,2S)-2-[acetyl(methyl)amino]cyclohexyl]-2-amino-3-methylbutanamide with MolForge

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Related Compounds

(2S)-N-[(1S,2S)-2-[acetyl(methyl)amino]cyclohexyl]-2-aminopropanamide
CID 96554576
2-amino-N-(2-tert-butylcyclohexyl)-3-methylbutanamide
CID 43699363
(2S)-2-amino-N-[(1R,2S)-2-[benzyl(methyl)amino]cyclohexyl]-3-methylbutanamide
CID 96554298
(2R)-2-amino-N-(2-ethylcyclohexyl)-3-methylbutanamide
CID 79011794
N-[(1R,2S)-2-[acetyl(methyl)amino]cyclohexyl]-2-aminoacetamide
CID 96554525
tert-butyl N-[(1S,2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]cyclohexyl]-N-ethylcarbamate
CID 96553762
tert-butyl N-[(1R,2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]cyclohexyl]-N-cyclopropylcarbamate
CID 96553779
(2R)-2-amino-N-[2-(hydroxymethyl)cyclohexyl]-3-methylbutanamide
CID 106361381
2-amino-N-[(2S)-2-[methyl(propan-2-yl)amino]cyclohexyl]propanamide
CID 121226200
2-amino-N-[2-(hydroxymethyl)cyclohexyl]-3-methylbutanamide
CID 106361456
2-amino-N-[(2S)-2-[benzyl(propan-2-yl)amino]cyclohexyl]-3-methylbutanamide
CID 121226052
(2S)-2-amino-N-[(1R,2S)-2-[benzyl(propan-2-yl)amino]cyclohexyl]-3-methylbutanamide
CID 96552117

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S,2S)-2-[acetyl(methyl)amino]cyclohexyl]-2-amino-3-methylbutanamide?
The IUPAC name of (2S)-N-[(1S,2S)-2-[acetyl(methyl)amino]cyclohexyl]-2-amino-3-methylbutanamide (CID 96554628) is (2S)-N-[(1S,2S)-2-[acetyl(methyl)amino]cyclohexyl]-2-amino-3-methylbutanamide.
What is the SMILES notation for (2S)-N-[(1S,2S)-2-[acetyl(methyl)amino]cyclohexyl]-2-amino-3-methylbutanamide?
The canonical SMILES for (2S)-N-[(1S,2S)-2-[acetyl(methyl)amino]cyclohexyl]-2-amino-3-methylbutanamide is CC(=O)N(C)[C@H]1CCCC[C@@H]1NC(=O)[C@@H](N)C(C)C.
What is the InChIKey of (2S)-N-[(1S,2S)-2-[acetyl(methyl)amino]cyclohexyl]-2-amino-3-methylbutanamide?
The InChIKey is WPTRVKASVHYJAX-AVGNSLFASA-N. The full InChI is InChI=1S/C14H27N3O2/c1-9(2)13(15)14(19)16-11-7-5-6-8-12(11)17(4)10(3)18/h9,11-13H,5-8,15H2,1-4H3,(H,16,19)/t11-,12-,13-/m0/s1.
What are the key properties of (2S)-N-[(1S,2S)-2-[acetyl(methyl)amino]cyclohexyl]-2-amino-3-methylbutanamide?
(2S)-N-[(1S,2S)-2-[acetyl(methyl)amino]cyclohexyl]-2-amino-3-methylbutanamide has a molecular weight of 269.39 g/mol, XLogP of 0.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S,2S)-2-[acetyl(methyl)amino]cyclohexyl]-2-amino-3-methylbutanamide is sourced from PubChem (CID 96554628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).