(2S)-2-[[(3R)-1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-4-methylsulfanylbutanoate

C17H23N2O5S2- — CID 8022622

IUPAC(2S)-2-[[(3R)-1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1)C(=O)[O-]
InChIInChI=1S/C17H24N2O5S2/c1-25-11-9-15(17(21)22)18-16(20)13-6-5-10-19(12-13)26(23,24)14-7-3-2-4-8-14/h2-4,7-8,13,15H,5-6,9-12H2,1H3,(H,18,20)(H,21,22)/p-1/t13-,15+/m1/s1
InChIKeyKJAUHRBJVONLAM-HIFRSBDPSA-M
MW399.51 g/mol
LogP0.08
Rot. Bonds8

About (2S)-2-[[(3R)-1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-4-methylsulfanylbutanoate

(2S)-2-[[(3R)-1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-4-methylsulfanylbutanoate (PubChem CID 8022622) has the molecular formula C17H23N2O5S2- and a molecular weight of 399.51 g/mol. Its IUPAC name is (2S)-2-[[(3R)-1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name(2S)-2-[[(3R)-1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-4-methylsulfanylbutanoate
PubChem CID8022622
Molecular FormulaC17H23N2O5S2-
Molecular Weight399.51 g/mol
Exact Mass399.11
IUPAC Name(2S)-2-[[(3R)-1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1)C(=O)[O-]
InChIInChI=1S/C17H24N2O5S2/c1-25-11-9-15(17(21)22)18-16(20)13-6-5-10-19(12-13)26(23,24)14-7-3-2-4-8-14/h2-4,7-8,13,15H,5-6,9-12H2,1H3,(H,18,20)(H,21,22)/p-1/t13-,15+/m1/s1
InChIKeyKJAUHRBJVONLAM-HIFRSBDPSA-M
XLogP0.08
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-1-(benzenesulfonyl)-N-[(2S)-4-methylsulfanyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]piperidine-3-carboxamide
CID 41009446
(3S)-1-(benzenesulfonyl)-N-[(2R)-4-methylsulfanyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]piperidine-3-carboxamide
CID 97263015
1-(benzenesulfonyl)-N-[4-methylsulfanyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]piperidine-3-carboxamide
CID 71710463
1-(benzenesulfonyl)-N-[4-methylsulfanyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]piperidine-3-carboxamide
CID 71710468
1-(benzenesulfonyl)-N-propan-2-ylpiperidine-3-carboxamide
CID 51179844
2-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-3-phenylpropanoic acid
CID 71710466
2-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-4-methoxybutanoic acid
CID 120703129
(3R)-1-(benzenesulfonyl)-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide
CID 39878026
1-(benzenesulfonyl)-N-benzhydrylpiperidine-3-carboxamide
CID 46438239
(3R)-1-(benzenesulfonyl)-N-[(2S)-4-phenylbutan-2-yl]piperidine-3-carboxamide
CID 93476471
(3S)-N-benzhydryl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 1078436
(3S)-1-(benzenesulfonyl)-N-[(2S)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]piperidine-3-carboxamide
CID 41062120

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3R)-1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of (2S)-2-[[(3R)-1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-4-methylsulfanylbutanoate (CID 8022622) is (2S)-2-[[(3R)-1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for (2S)-2-[[(3R)-1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for (2S)-2-[[(3R)-1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-4-methylsulfanylbutanoate is CSCC[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1)C(=O)[O-].
What is the InChIKey of (2S)-2-[[(3R)-1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is KJAUHRBJVONLAM-HIFRSBDPSA-M. The full InChI is InChI=1S/C17H24N2O5S2/c1-25-11-9-15(17(21)22)18-16(20)13-6-5-10-19(12-13)26(23,24)14-7-3-2-4-8-14/h2-4,7-8,13,15H,5-6,9-12H2,1H3,(H,18,20)(H,21,22)/p-1/t13-,15+/m1/s1.
What are the key properties of (2S)-2-[[(3R)-1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-4-methylsulfanylbutanoate?
(2S)-2-[[(3R)-1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 399.51 g/mol, XLogP of 0.08, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3R)-1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 8022622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).