(2S)-N-(3-methyl-3-propan-2-ylcyclohexyl)-2-(2-methylprop-2-enoylamino)-4-methylsulfanylbutanamide

C19H34N2O2S — CID 18654762

IUPAC(2S)-N-(3-methyl-3-propan-2-ylcyclohexyl)-2-(2-methylprop-2-enoylamino)-4-methylsulfanylbutanamide
SMILESC=C(C)C(=O)N[C@@H](CCSC)C(=O)NC1CCCC(C)(C(C)C)C1
InChIInChI=1S/C19H34N2O2S/c1-13(2)17(22)21-16(9-11-24-6)18(23)20-15-8-7-10-19(5,12-15)14(3)4/h14-16H,1,7-12H2,2-6H3,(H,20,23)(H,21,22)/t15?,16-,19?/m0/s1
InChIKeySQQYLBQRBNVHFC-WUJZJPHMSA-N
MW354.56 g/mol
LogP3.52
Rot. Bonds8

About (2S)-N-(3-methyl-3-propan-2-ylcyclohexyl)-2-(2-methylprop-2-enoylamino)-4-methylsulfanylbutanamide

(2S)-N-(3-methyl-3-propan-2-ylcyclohexyl)-2-(2-methylprop-2-enoylamino)-4-methylsulfanylbutanamide (PubChem CID 18654762) has the molecular formula C19H34N2O2S and a molecular weight of 354.56 g/mol. Its IUPAC name is (2S)-N-(3-methyl-3-propan-2-ylcyclohexyl)-2-(2-methylprop-2-enoylamino)-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-N-(3-methyl-3-propan-2-ylcyclohexyl)-2-(2-methylprop-2-enoylamino)-4-methylsulfanylbutanamide
PubChem CID18654762
Molecular FormulaC19H34N2O2S
Molecular Weight354.56 g/mol
Exact Mass354.23
IUPAC Name(2S)-N-(3-methyl-3-propan-2-ylcyclohexyl)-2-(2-methylprop-2-enoylamino)-4-methylsulfanylbutanamide
SMILESC=C(C)C(=O)N[C@@H](CCSC)C(=O)NC1CCCC(C)(C(C)C)C1
InChIInChI=1S/C19H34N2O2S/c1-13(2)17(22)21-16(9-11-24-6)18(23)20-15-8-7-10-19(5,12-15)14(3)4/h14-16H,1,7-12H2,2-6H3,(H,20,23)(H,21,22)/t15?,16-,19?/m0/s1
InChIKeySQQYLBQRBNVHFC-WUJZJPHMSA-N
XLogP3.52
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.56
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-methyl-3-propan-2-ylcyclohexyl)-2-(2-methylprop-2-enoylamino)-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-N-(3-methyl-3-propan-2-ylcyclohexyl)-2-(2-methylprop-2-enoylamino)-4-methylsulfanylbutanamide (CID 18654762) is (2S)-N-(3-methyl-3-propan-2-ylcyclohexyl)-2-(2-methylprop-2-enoylamino)-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-N-(3-methyl-3-propan-2-ylcyclohexyl)-2-(2-methylprop-2-enoylamino)-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-N-(3-methyl-3-propan-2-ylcyclohexyl)-2-(2-methylprop-2-enoylamino)-4-methylsulfanylbutanamide is C=C(C)C(=O)N[C@@H](CCSC)C(=O)NC1CCCC(C)(C(C)C)C1.
What is the InChIKey of (2S)-N-(3-methyl-3-propan-2-ylcyclohexyl)-2-(2-methylprop-2-enoylamino)-4-methylsulfanylbutanamide?
The InChIKey is SQQYLBQRBNVHFC-WUJZJPHMSA-N. The full InChI is InChI=1S/C19H34N2O2S/c1-13(2)17(22)21-16(9-11-24-6)18(23)20-15-8-7-10-19(5,12-15)14(3)4/h14-16H,1,7-12H2,2-6H3,(H,20,23)(H,21,22)/t15?,16-,19?/m0/s1.
What are the key properties of (2S)-N-(3-methyl-3-propan-2-ylcyclohexyl)-2-(2-methylprop-2-enoylamino)-4-methylsulfanylbutanamide?
(2S)-N-(3-methyl-3-propan-2-ylcyclohexyl)-2-(2-methylprop-2-enoylamino)-4-methylsulfanylbutanamide has a molecular weight of 354.56 g/mol, XLogP of 3.52, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-methyl-3-propan-2-ylcyclohexyl)-2-(2-methylprop-2-enoylamino)-4-methylsulfanylbutanamide is sourced from PubChem (CID 18654762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).