(2S)-2-amino-4-methylsulfanyl-N-[3-(thiomorpholine-4-carbonyl)phenyl]butanamide

C16H23N3O2S2 — CID 119309634

IUPAC(2S)-2-amino-4-methylsulfanyl-N-[3-(thiomorpholine-4-carbonyl)phenyl]butanamide
SMILESCSCC[C@H](N)C(=O)Nc1cccc(C(=O)N2CCSCC2)c1
InChIInChI=1S/C16H23N3O2S2/c1-22-8-5-14(17)15(20)18-13-4-2-3-12(11-13)16(21)19-6-9-23-10-7-19/h2-4,11,14H,5-10,17H2,1H3,(H,18,20)/t14-/m0/s1
InChIKeyPZSDIOUSXQXKOT-AWEZNQCLSA-N
MW353.51 g/mol
LogP1.89
Rot. Bonds6

About (2S)-2-amino-4-methylsulfanyl-N-[3-(thiomorpholine-4-carbonyl)phenyl]butanamide

(2S)-2-amino-4-methylsulfanyl-N-[3-(thiomorpholine-4-carbonyl)phenyl]butanamide (PubChem CID 119309634) has the molecular formula C16H23N3O2S2 and a molecular weight of 353.51 g/mol. Its IUPAC name is (2S)-2-amino-4-methylsulfanyl-N-[3-(thiomorpholine-4-carbonyl)phenyl]butanamide.

Molecular Properties

Compound Name(2S)-2-amino-4-methylsulfanyl-N-[3-(thiomorpholine-4-carbonyl)phenyl]butanamide
PubChem CID119309634
Molecular FormulaC16H23N3O2S2
Molecular Weight353.51 g/mol
Exact Mass353.12
IUPAC Name(2S)-2-amino-4-methylsulfanyl-N-[3-(thiomorpholine-4-carbonyl)phenyl]butanamide
SMILESCSCC[C@H](N)C(=O)Nc1cccc(C(=O)N2CCSCC2)c1
InChIInChI=1S/C16H23N3O2S2/c1-22-8-5-14(17)15(20)18-13-4-2-3-12(11-13)16(21)19-6-9-23-10-7-19/h2-4,11,14H,5-10,17H2,1H3,(H,18,20)/t14-/m0/s1
InChIKeyPZSDIOUSXQXKOT-AWEZNQCLSA-N
XLogP1.89
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(3-acetylphenyl)-2-amino-4-methylsulfanylbutanamide;hydrochloride
CID 119262966
(2S)-2-amino-N-[3-(2,3-dihydroindole-1-carbonyl)phenyl]-4-methylsulfanylbutanamide
CID 119310528
4-amino-N-[3-(thiomorpholine-4-carbonyl)phenyl]pentanamide;hydrochloride
CID 120561677
N-[3-(thiomorpholine-4-carbonyl)phenyl]acetamide
CID 47289091
methyl 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]benzoate;hydrochloride
CID 119266102
2-amino-N-[3-(thiomorpholine-4-carbonyl)phenyl]acetamide
CID 119309628
3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N,N-diethylbenzamide;hydrochloride
CID 119269046
3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-N-propylbenzamide
CID 104907128
(2S)-2-amino-4-methylsulfanyl-N-(3-propan-2-ylphenyl)butanamide;hydrochloride
CID 119269841
3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N-methyl-N-phenylbenzamide;hydrochloride
CID 119284401
(2S)-2-amino-4-methylsulfanyl-N-(3-piperidin-1-ylsulfonylphenyl)butanamide
CID 119262501
(2S)-2-amino-4-methylsulfanyl-N-(3-methylsulfinylphenyl)butanamide
CID 119300627

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-[3-(thiomorpholine-4-carbonyl)phenyl]butanamide?
The IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-[3-(thiomorpholine-4-carbonyl)phenyl]butanamide (CID 119309634) is (2S)-2-amino-4-methylsulfanyl-N-[3-(thiomorpholine-4-carbonyl)phenyl]butanamide.
What is the SMILES notation for (2S)-2-amino-4-methylsulfanyl-N-[3-(thiomorpholine-4-carbonyl)phenyl]butanamide?
The canonical SMILES for (2S)-2-amino-4-methylsulfanyl-N-[3-(thiomorpholine-4-carbonyl)phenyl]butanamide is CSCC[C@H](N)C(=O)Nc1cccc(C(=O)N2CCSCC2)c1.
What is the InChIKey of (2S)-2-amino-4-methylsulfanyl-N-[3-(thiomorpholine-4-carbonyl)phenyl]butanamide?
The InChIKey is PZSDIOUSXQXKOT-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H23N3O2S2/c1-22-8-5-14(17)15(20)18-13-4-2-3-12(11-13)16(21)19-6-9-23-10-7-19/h2-4,11,14H,5-10,17H2,1H3,(H,18,20)/t14-/m0/s1.
What are the key properties of (2S)-2-amino-4-methylsulfanyl-N-[3-(thiomorpholine-4-carbonyl)phenyl]butanamide?
(2S)-2-amino-4-methylsulfanyl-N-[3-(thiomorpholine-4-carbonyl)phenyl]butanamide has a molecular weight of 353.51 g/mol, XLogP of 1.89, 6 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-[3-(thiomorpholine-4-carbonyl)phenyl]butanamide is sourced from PubChem (CID 119309634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).