(2S)-2-amino-N-(2,2-diethoxyethyl)-N-(3-methylbutyl)-4-methylsulfanylbutanamide

C16H34N2O3S — CID 142536844

IUPAC(2S)-2-amino-N-(2,2-diethoxyethyl)-N-(3-methylbutyl)-4-methylsulfanylbutanamide
SMILESCCOC(CN(CCC(C)C)C(=O)[C@@H](N)CCSC)OCC
InChIInChI=1S/C16H34N2O3S/c1-6-20-15(21-7-2)12-18(10-8-13(3)4)16(19)14(17)9-11-22-5/h13-15H,6-12,17H2,1-5H3/t14-/m0/s1
InChIKeyFRQSDVZBOIQWKA-AWEZNQCLSA-N
MW334.53 g/mol
LogP2.34
Rot. Bonds13

About (2S)-2-amino-N-(2,2-diethoxyethyl)-N-(3-methylbutyl)-4-methylsulfanylbutanamide

(2S)-2-amino-N-(2,2-diethoxyethyl)-N-(3-methylbutyl)-4-methylsulfanylbutanamide (PubChem CID 142536844) has the molecular formula C16H34N2O3S and a molecular weight of 334.53 g/mol. Its IUPAC name is (2S)-2-amino-N-(2,2-diethoxyethyl)-N-(3-methylbutyl)-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(2,2-diethoxyethyl)-N-(3-methylbutyl)-4-methylsulfanylbutanamide
PubChem CID142536844
Molecular FormulaC16H34N2O3S
Molecular Weight334.53 g/mol
Exact Mass334.23
IUPAC Name(2S)-2-amino-N-(2,2-diethoxyethyl)-N-(3-methylbutyl)-4-methylsulfanylbutanamide
SMILESCCOC(CN(CCC(C)C)C(=O)[C@@H](N)CCSC)OCC
InChIInChI=1S/C16H34N2O3S/c1-6-20-15(21-7-2)12-18(10-8-13(3)4)16(19)14(17)9-11-22-5/h13-15H,6-12,17H2,1-5H3/t14-/m0/s1
InChIKeyFRQSDVZBOIQWKA-AWEZNQCLSA-N
XLogP2.34
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.53
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-N-(2,2-diethoxyethyl)-N-(3-methylbutyl)-4-phenylbutanamide
CID 118589325
(2S)-2-amino-N-[2-(dimethylamino)ethyl]-N-(2-methylpropyl)-4-methylsulfanylbutanamide
CID 61163636
(2S)-2-amino-N-methyl-N-(3-methylbutyl)-4-methylsulfanylbutanamide
CID 61165499
(2R)-2-amino-4-methylsulfanyl-N,N-dipropylbutanamide
CID 104906715
2-amino-N-(2,2-diethoxyethyl)-4-methyl-N-(2-methylbutyl)pentanamide
CID 169005620
(2R)-2-amino-N,N-dihexyl-4-methylsulfanylbutanamide
CID 104907780
(2R)-2-amino-N-(2-methylpropyl)-4-methylsulfanyl-N-propan-2-ylbutanamide
CID 104907733
2-amino-N-(2,2-diethoxyethyl)-3-hydroxy-N-(2-methylbutyl)propanamide
CID 169005613
(2R)-2-amino-4-methylsulfanyl-N-propan-2-yl-N-propylbutanamide
CID 104906933
(2S)-2-amino-N-methyl-N-(4-methylpentan-2-yl)-4-methylsulfanylbutanamide
CID 61165244
(2R)-2-amino-N-(2-hydroxypropyl)-N-methyl-4-methylsulfanylbutanamide
CID 104908350
(2S)-2-amino-N-(2,2-diethoxyethyl)-N-(3,3-diphenylpropyl)-3-phenylpropanamide
CID 138469613

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(2,2-diethoxyethyl)-N-(3-methylbutyl)-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-amino-N-(2,2-diethoxyethyl)-N-(3-methylbutyl)-4-methylsulfanylbutanamide (CID 142536844) is (2S)-2-amino-N-(2,2-diethoxyethyl)-N-(3-methylbutyl)-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-(2,2-diethoxyethyl)-N-(3-methylbutyl)-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-amino-N-(2,2-diethoxyethyl)-N-(3-methylbutyl)-4-methylsulfanylbutanamide is CCOC(CN(CCC(C)C)C(=O)[C@@H](N)CCSC)OCC.
What is the InChIKey of (2S)-2-amino-N-(2,2-diethoxyethyl)-N-(3-methylbutyl)-4-methylsulfanylbutanamide?
The InChIKey is FRQSDVZBOIQWKA-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H34N2O3S/c1-6-20-15(21-7-2)12-18(10-8-13(3)4)16(19)14(17)9-11-22-5/h13-15H,6-12,17H2,1-5H3/t14-/m0/s1.
What are the key properties of (2S)-2-amino-N-(2,2-diethoxyethyl)-N-(3-methylbutyl)-4-methylsulfanylbutanamide?
(2S)-2-amino-N-(2,2-diethoxyethyl)-N-(3-methylbutyl)-4-methylsulfanylbutanamide has a molecular weight of 334.53 g/mol, XLogP of 2.34, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(2,2-diethoxyethyl)-N-(3-methylbutyl)-4-methylsulfanylbutanamide is sourced from PubChem (CID 142536844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).