(2S)-2-acetamido-6-(2-methylpropoxy)-N-(2-methylpropyl)hex-4-enamide

C16H30N2O3 — CID 159604918

IUPAC(2S)-2-acetamido-6-(2-methylpropoxy)-N-(2-methylpropyl)hex-4-enamide
SMILESCC(=O)N[C@@H](CC=CCOCC(C)C)C(=O)NCC(C)C
InChIInChI=1S/C16H30N2O3/c1-12(2)10-17-16(20)15(18-14(5)19)8-6-7-9-21-11-13(3)4/h6-7,12-13,15H,8-11H2,1-5H3,(H,17,20)(H,18,19)/t15-/m0/s1
InChIKeyMLYOUOPXIQGFHY-HNNXBMFYSA-N
MW298.43 g/mol
LogP1.88
Rot. Bonds10

About (2S)-2-acetamido-6-(2-methylpropoxy)-N-(2-methylpropyl)hex-4-enamide

(2S)-2-acetamido-6-(2-methylpropoxy)-N-(2-methylpropyl)hex-4-enamide (PubChem CID 159604918) has the molecular formula C16H30N2O3 and a molecular weight of 298.43 g/mol. Its IUPAC name is (2S)-2-acetamido-6-(2-methylpropoxy)-N-(2-methylpropyl)hex-4-enamide.

Molecular Properties

Compound Name(2S)-2-acetamido-6-(2-methylpropoxy)-N-(2-methylpropyl)hex-4-enamide
PubChem CID159604918
Molecular FormulaC16H30N2O3
Molecular Weight298.43 g/mol
Exact Mass298.23
IUPAC Name(2S)-2-acetamido-6-(2-methylpropoxy)-N-(2-methylpropyl)hex-4-enamide
SMILESCC(=O)N[C@@H](CC=CCOCC(C)C)C(=O)NCC(C)C
InChIInChI=1S/C16H30N2O3/c1-12(2)10-17-16(20)15(18-14(5)19)8-6-7-9-21-11-13(3)4/h6-7,12-13,15H,8-11H2,1-5H3,(H,17,20)(H,18,19)/t15-/m0/s1
InChIKeyMLYOUOPXIQGFHY-HNNXBMFYSA-N
XLogP1.88
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]propanoyl]amino]-6-methylhept-2-enoate
CID 44386598
ethyl (E,4S)-4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-6-methylhept-2-enoate
CID 44386760
(Z)-2-(butanoylamino)-N-(3-fluoropropyl)-7-propoxynon-5-enamide
CID 138738679
hex-2-enyl N-[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamate
CID 54157141
(2S)-N-[(2S)-1-[[(E,3S)-6-methoxy-2,5-dimethylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-3,3-dimethyl-2-(methylamino)butanamide
CID 58669385
6-Methoxy-2-(propanoylamino)hex-4-enamide
CID 90723504
(2S)-N-[(2S)-1-[[(3S)-6-methoxy-2,5-dimethylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-3,3-dimethyl-2-(methylamino)butanamide
CID 90874775
4,4-dimethylpent-2-enyl N-[(2S,3R)-1-amino-3-methyl-1-oxopent-4-en-2-yl]carbamate
CID 141754259
(2S)-2-amino-N-[(E,3S)-6-ethoxy-2,5-dimethylhex-4-en-3-yl]-N,3-dimethylbutanamide
CID 143023877
(E)-2,2-dimethyl-6-(2-methylpropoxy)-N-(2-methylpropyl)hex-4-enamide
CID 153306596
(Z)-6-(2,2-dimethylpropoxy)-N-(2,2-dimethylpropyl)hex-4-enamide
CID 153306745
(E,2S)-2-acetamido-6-(2-methylpropoxy)-N-(2-methylpropyl)hex-4-enamide
CID 153306836

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-6-(2-methylpropoxy)-N-(2-methylpropyl)hex-4-enamide?
The IUPAC name of (2S)-2-acetamido-6-(2-methylpropoxy)-N-(2-methylpropyl)hex-4-enamide (CID 159604918) is (2S)-2-acetamido-6-(2-methylpropoxy)-N-(2-methylpropyl)hex-4-enamide.
What is the SMILES notation for (2S)-2-acetamido-6-(2-methylpropoxy)-N-(2-methylpropyl)hex-4-enamide?
The canonical SMILES for (2S)-2-acetamido-6-(2-methylpropoxy)-N-(2-methylpropyl)hex-4-enamide is CC(=O)N[C@@H](CC=CCOCC(C)C)C(=O)NCC(C)C.
What is the InChIKey of (2S)-2-acetamido-6-(2-methylpropoxy)-N-(2-methylpropyl)hex-4-enamide?
The InChIKey is MLYOUOPXIQGFHY-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H30N2O3/c1-12(2)10-17-16(20)15(18-14(5)19)8-6-7-9-21-11-13(3)4/h6-7,12-13,15H,8-11H2,1-5H3,(H,17,20)(H,18,19)/t15-/m0/s1.
What are the key properties of (2S)-2-acetamido-6-(2-methylpropoxy)-N-(2-methylpropyl)hex-4-enamide?
(2S)-2-acetamido-6-(2-methylpropoxy)-N-(2-methylpropyl)hex-4-enamide has a molecular weight of 298.43 g/mol, XLogP of 1.88, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-6-(2-methylpropoxy)-N-(2-methylpropyl)hex-4-enamide is sourced from PubChem (CID 159604918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).