(2S)-2-amino-N-[2-(dimethylamino)ethyl]-N-(2-methylpropyl)-4-methylsulfanylbutanamide

C13H29N3OS — CID 61163636

IUPAC(2S)-2-amino-N-[2-(dimethylamino)ethyl]-N-(2-methylpropyl)-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)N(CCN(C)C)CC(C)C
InChIInChI=1S/C13H29N3OS/c1-11(2)10-16(8-7-15(3)4)13(17)12(14)6-9-18-5/h11-12H,6-10,14H2,1-5H3/t12-/m0/s1
InChIKeyOWBSEAZFYWKHBY-LBPRGKRZSA-N
MW275.46 g/mol
LogP1.11
Rot. Bonds9

About (2S)-2-amino-N-[2-(dimethylamino)ethyl]-N-(2-methylpropyl)-4-methylsulfanylbutanamide

(2S)-2-amino-N-[2-(dimethylamino)ethyl]-N-(2-methylpropyl)-4-methylsulfanylbutanamide (PubChem CID 61163636) has the molecular formula C13H29N3OS and a molecular weight of 275.46 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-(dimethylamino)ethyl]-N-(2-methylpropyl)-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-(dimethylamino)ethyl]-N-(2-methylpropyl)-4-methylsulfanylbutanamide
PubChem CID61163636
Molecular FormulaC13H29N3OS
Molecular Weight275.46 g/mol
Exact Mass275.20
IUPAC Name(2S)-2-amino-N-[2-(dimethylamino)ethyl]-N-(2-methylpropyl)-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)N(CCN(C)C)CC(C)C
InChIInChI=1S/C13H29N3OS/c1-11(2)10-16(8-7-15(3)4)13(17)12(14)6-9-18-5/h11-12H,6-10,14H2,1-5H3/t12-/m0/s1
InChIKeyOWBSEAZFYWKHBY-LBPRGKRZSA-N
XLogP1.11
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.46
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-methyl-N-(3-methylbutyl)-4-methylsulfanylbutanamide
CID 61165499
3-amino-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]-4-oxobutanoic acid
CID 64896709
(2R)-2-amino-N-(2-methylpropyl)-4-methylsulfanyl-N-propan-2-ylbutanamide
CID 104907733
(2S)-2-amino-N-(2,2-diethoxyethyl)-N-(3-methylbutyl)-4-methylsulfanylbutanamide
CID 142536844
(2R)-2-amino-4-methylsulfanyl-N,N-dipropylbutanamide
CID 104906715
(2S)-2-amino-N-[3-(dimethylamino)propyl]-N-methyl-4-methylsulfanylbutanamide
CID 63693500
(2R)-2-amino-N-(2-hydroxypropyl)-N-methyl-4-methylsulfanylbutanamide
CID 104908350
(2S)-2-amino-N-methyl-N-(4-methylpentan-2-yl)-4-methylsulfanylbutanamide
CID 61165244
(2R)-2-amino-N,N-dihexyl-4-methylsulfanylbutanamide
CID 104907780
(2S)-2-amino-N-ethyl-N-methyl-4-methylsulfanylbutanamide
CID 61154496
2-amino-4-methylsulfanyl-N,N-bis(prop-2-enyl)butanamide
CID 76892115
(2S)-2-amino-N-(2,2-difluoroethyl)-N-methyl-4-methylsulfanylbutanamide
CID 103795919

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-(dimethylamino)ethyl]-N-(2-methylpropyl)-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-amino-N-[2-(dimethylamino)ethyl]-N-(2-methylpropyl)-4-methylsulfanylbutanamide (CID 61163636) is (2S)-2-amino-N-[2-(dimethylamino)ethyl]-N-(2-methylpropyl)-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[2-(dimethylamino)ethyl]-N-(2-methylpropyl)-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[2-(dimethylamino)ethyl]-N-(2-methylpropyl)-4-methylsulfanylbutanamide is CSCC[C@H](N)C(=O)N(CCN(C)C)CC(C)C.
What is the InChIKey of (2S)-2-amino-N-[2-(dimethylamino)ethyl]-N-(2-methylpropyl)-4-methylsulfanylbutanamide?
The InChIKey is OWBSEAZFYWKHBY-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H29N3OS/c1-11(2)10-16(8-7-15(3)4)13(17)12(14)6-9-18-5/h11-12H,6-10,14H2,1-5H3/t12-/m0/s1.
What are the key properties of (2S)-2-amino-N-[2-(dimethylamino)ethyl]-N-(2-methylpropyl)-4-methylsulfanylbutanamide?
(2S)-2-amino-N-[2-(dimethylamino)ethyl]-N-(2-methylpropyl)-4-methylsulfanylbutanamide has a molecular weight of 275.46 g/mol, XLogP of 1.11, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-(dimethylamino)ethyl]-N-(2-methylpropyl)-4-methylsulfanylbutanamide is sourced from PubChem (CID 61163636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).