(2S)-2-amino-4-methylsulfanyl-N-[4-(oxolan-3-yloxy)phenyl]butanamide

C15H22N2O3S — CID 119332202

IUPAC(2S)-2-amino-4-methylsulfanyl-N-[4-(oxolan-3-yloxy)phenyl]butanamide
SMILESCSCC[C@H](N)C(=O)Nc1ccc(OC2CCOC2)cc1
InChIInChI=1S/C15H22N2O3S/c1-21-9-7-14(16)15(18)17-11-2-4-12(5-3-11)20-13-6-8-19-10-13/h2-5,13-14H,6-10,16H2,1H3,(H,17,18)/t13?,14-/m0/s1
InChIKeyNLTOXPFKVYLKLU-KZUDCZAMSA-N
MW310.42 g/mol
LogP1.87
Rot. Bonds7

About (2S)-2-amino-4-methylsulfanyl-N-[4-(oxolan-3-yloxy)phenyl]butanamide

(2S)-2-amino-4-methylsulfanyl-N-[4-(oxolan-3-yloxy)phenyl]butanamide (PubChem CID 119332202) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is (2S)-2-amino-4-methylsulfanyl-N-[4-(oxolan-3-yloxy)phenyl]butanamide.

Molecular Properties

Compound Name(2S)-2-amino-4-methylsulfanyl-N-[4-(oxolan-3-yloxy)phenyl]butanamide
PubChem CID119332202
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name(2S)-2-amino-4-methylsulfanyl-N-[4-(oxolan-3-yloxy)phenyl]butanamide
SMILESCSCC[C@H](N)C(=O)Nc1ccc(OC2CCOC2)cc1
InChIInChI=1S/C15H22N2O3S/c1-21-9-7-14(16)15(18)17-11-2-4-12(5-3-11)20-13-6-8-19-10-13/h2-5,13-14H,6-10,16H2,1H3,(H,17,18)/t13?,14-/m0/s1
InChIKeyNLTOXPFKVYLKLU-KZUDCZAMSA-N
XLogP1.87
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-3-methoxy-N-[4-(oxolan-3-yloxy)phenyl]propanamide;hydrochloride
CID 120990540
(2S)-2-amino-4-methylsulfanyl-N-[4-(trifluoromethoxy)phenyl]butanamide
CID 61149114
2-amino-N-(4-cyclopentyloxyphenyl)pentanamide;hydrochloride
CID 119284685
(2S)-2-amino-N-[4-[2-(methylamino)-2-oxoethoxy]phenyl]-4-methylsulfanylbutanamide
CID 119319639
ethyl N-[4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]carbamate
CID 104907269
(2S)-2-amino-4-methylsulfanyl-N-[4-(propanoylamino)phenyl]butanamide
CID 61179133
(2S)-2-amino-N-[4-[2-(methylamino)-2-oxoethoxy]phenyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119319638
methyl 3-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenoxy]propanoate;hydrochloride
CID 119311109
4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N-propan-2-ylbenzamide
CID 61180699
(2S)-2-amino-4-methylsulfanyl-N-[4-(propan-2-yloxymethyl)phenyl]butanamide
CID 119300044
(2S)-2-amino-4-methylsulfanyl-N-pyridin-4-ylbutanamide
CID 61148006
(2R)-2-amino-N-[4-(ethylsulfonylamino)phenyl]-4-methylsulfanylbutanamide
CID 104907564

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-[4-(oxolan-3-yloxy)phenyl]butanamide?
The IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-[4-(oxolan-3-yloxy)phenyl]butanamide (CID 119332202) is (2S)-2-amino-4-methylsulfanyl-N-[4-(oxolan-3-yloxy)phenyl]butanamide.
What is the SMILES notation for (2S)-2-amino-4-methylsulfanyl-N-[4-(oxolan-3-yloxy)phenyl]butanamide?
The canonical SMILES for (2S)-2-amino-4-methylsulfanyl-N-[4-(oxolan-3-yloxy)phenyl]butanamide is CSCC[C@H](N)C(=O)Nc1ccc(OC2CCOC2)cc1.
What is the InChIKey of (2S)-2-amino-4-methylsulfanyl-N-[4-(oxolan-3-yloxy)phenyl]butanamide?
The InChIKey is NLTOXPFKVYLKLU-KZUDCZAMSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-21-9-7-14(16)15(18)17-11-2-4-12(5-3-11)20-13-6-8-19-10-13/h2-5,13-14H,6-10,16H2,1H3,(H,17,18)/t13?,14-/m0/s1.
What are the key properties of (2S)-2-amino-4-methylsulfanyl-N-[4-(oxolan-3-yloxy)phenyl]butanamide?
(2S)-2-amino-4-methylsulfanyl-N-[4-(oxolan-3-yloxy)phenyl]butanamide has a molecular weight of 310.42 g/mol, XLogP of 1.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methylsulfanyl-N-[4-(oxolan-3-yloxy)phenyl]butanamide is sourced from PubChem (CID 119332202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).