(2S)-2-amino-4-methylsulfanyl-N-(3-piperidin-1-ylsulfonylphenyl)butanamide

C16H25N3O3S2 — CID 119262501

IUPAC(2S)-2-amino-4-methylsulfanyl-N-(3-piperidin-1-ylsulfonylphenyl)butanamide
SMILESCSCC[C@H](N)C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C16H25N3O3S2/c1-23-11-8-15(17)16(20)18-13-6-5-7-14(12-13)24(21,22)19-9-3-2-4-10-19/h5-7,12,15H,2-4,8-11,17H2,1H3,(H,18,20)/t15-/m0/s1
InChIKeyQZDCESFVYFJMQR-HNNXBMFYSA-N
MW371.53 g/mol
LogP1.88
Rot. Bonds7

About (2S)-2-amino-4-methylsulfanyl-N-(3-piperidin-1-ylsulfonylphenyl)butanamide

(2S)-2-amino-4-methylsulfanyl-N-(3-piperidin-1-ylsulfonylphenyl)butanamide (PubChem CID 119262501) has the molecular formula C16H25N3O3S2 and a molecular weight of 371.53 g/mol. Its IUPAC name is (2S)-2-amino-4-methylsulfanyl-N-(3-piperidin-1-ylsulfonylphenyl)butanamide.

Molecular Properties

Compound Name(2S)-2-amino-4-methylsulfanyl-N-(3-piperidin-1-ylsulfonylphenyl)butanamide
PubChem CID119262501
Molecular FormulaC16H25N3O3S2
Molecular Weight371.53 g/mol
Exact Mass371.13
IUPAC Name(2S)-2-amino-4-methylsulfanyl-N-(3-piperidin-1-ylsulfonylphenyl)butanamide
SMILESCSCC[C@H](N)C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C16H25N3O3S2/c1-23-11-8-15(17)16(20)18-13-6-5-7-14(12-13)24(21,22)19-9-3-2-4-10-19/h5-7,12,15H,2-4,8-11,17H2,1H3,(H,18,20)/t15-/m0/s1
InChIKeyQZDCESFVYFJMQR-HNNXBMFYSA-N
XLogP1.88
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-amino-4-methylsulfanyl-N-(3-sulfamoylphenyl)butanamide
CID 104906786
2-amino-N-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]pentanamide
CID 119876362
2-amino-N-(3-morpholin-4-ylsulfonylphenyl)pentanamide
CID 119262364
2-bromo-N-(3-pyrrolidin-1-ylsulfonylphenyl)butanamide
CID 62855752
(2S)-2-(carbamoylamino)-4-methyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)pentanamide
CID 40880076
(2S)-2-amino-4-methylsulfanyl-N-[3-(1,3-thiazol-2-ylsulfamoyl)phenyl]butanamide
CID 119341542
2-bromo-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 60651214
(2S)-N-(3-acetylphenyl)-2-amino-4-methylsulfanylbutanamide;hydrochloride
CID 119262966
(2S)-2-amino-4-methylsulfanyl-N-[3-(propan-2-ylsulfonylmethyl)phenyl]butanamide;hydrochloride
CID 119324021
(2S)-2-amino-4-methylsulfanyl-N-(3-propan-2-ylphenyl)butanamide;hydrochloride
CID 119269841
(2S)-2-(4-methylphenyl)sulfanyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 9404178
4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-piperidin-1-ylbenzamide
CID 119325036

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-(3-piperidin-1-ylsulfonylphenyl)butanamide?
The IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-(3-piperidin-1-ylsulfonylphenyl)butanamide (CID 119262501) is (2S)-2-amino-4-methylsulfanyl-N-(3-piperidin-1-ylsulfonylphenyl)butanamide.
What is the SMILES notation for (2S)-2-amino-4-methylsulfanyl-N-(3-piperidin-1-ylsulfonylphenyl)butanamide?
The canonical SMILES for (2S)-2-amino-4-methylsulfanyl-N-(3-piperidin-1-ylsulfonylphenyl)butanamide is CSCC[C@H](N)C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1.
What is the InChIKey of (2S)-2-amino-4-methylsulfanyl-N-(3-piperidin-1-ylsulfonylphenyl)butanamide?
The InChIKey is QZDCESFVYFJMQR-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H25N3O3S2/c1-23-11-8-15(17)16(20)18-13-6-5-7-14(12-13)24(21,22)19-9-3-2-4-10-19/h5-7,12,15H,2-4,8-11,17H2,1H3,(H,18,20)/t15-/m0/s1.
What are the key properties of (2S)-2-amino-4-methylsulfanyl-N-(3-piperidin-1-ylsulfonylphenyl)butanamide?
(2S)-2-amino-4-methylsulfanyl-N-(3-piperidin-1-ylsulfonylphenyl)butanamide has a molecular weight of 371.53 g/mol, XLogP of 1.88, 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-(3-piperidin-1-ylsulfonylphenyl)butanamide is sourced from PubChem (CID 119262501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).