(2S)-N-[(2S)-1-amino-3-(2-methylphenyl)-1-oxopropan-2-yl]-1-(benzenesulfonyl)piperidine-2-carboxamide

C22H27N3O4S — CID 59428659

IUPAC(2S)-N-[(2S)-1-amino-3-(2-methylphenyl)-1-oxopropan-2-yl]-1-(benzenesulfonyl)piperidine-2-carboxamide
SMILESCc1ccccc1C[C@H](NC(=O)[C@@H]1CCCCN1S(=O)(=O)c1ccccc1)C(N)=O
InChIInChI=1S/C22H27N3O4S/c1-16-9-5-6-10-17(16)15-19(21(23)26)24-22(27)20-13-7-8-14-25(20)30(28,29)18-11-3-2-4-12-18/h2-6,9-12,19-20H,7-8,13-15H2,1H3,(H2,23,26)(H,24,27)/t19-,20-/m0/s1
InChIKeyMLQQVEQUQGDBCK-PMACEKPBSA-N
MW429.54 g/mol
LogP1.75
Rot. Bonds7

About (2S)-N-[(2S)-1-amino-3-(2-methylphenyl)-1-oxopropan-2-yl]-1-(benzenesulfonyl)piperidine-2-carboxamide

(2S)-N-[(2S)-1-amino-3-(2-methylphenyl)-1-oxopropan-2-yl]-1-(benzenesulfonyl)piperidine-2-carboxamide (PubChem CID 59428659) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-amino-3-(2-methylphenyl)-1-oxopropan-2-yl]-1-(benzenesulfonyl)piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-amino-3-(2-methylphenyl)-1-oxopropan-2-yl]-1-(benzenesulfonyl)piperidine-2-carboxamide
PubChem CID59428659
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC Name(2S)-N-[(2S)-1-amino-3-(2-methylphenyl)-1-oxopropan-2-yl]-1-(benzenesulfonyl)piperidine-2-carboxamide
SMILESCc1ccccc1C[C@H](NC(=O)[C@@H]1CCCCN1S(=O)(=O)c1ccccc1)C(N)=O
InChIInChI=1S/C22H27N3O4S/c1-16-9-5-6-10-17(16)15-19(21(23)26)24-22(27)20-13-7-8-14-25(20)30(28,29)18-11-3-2-4-12-18/h2-6,9-12,19-20H,7-8,13-15H2,1H3,(H2,23,26)(H,24,27)/t19-,20-/m0/s1
InChIKeyMLQQVEQUQGDBCK-PMACEKPBSA-N
XLogP1.75
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-amino-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]propanoic acid
CID 131965367
1-(benzenesulfonyl)-N-(2-ethyl-6-methylphenyl)piperidine-2-carboxamide
CID 5003756
(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-(3-propoxyphenyl)sulfonylpiperidine-2-carboxamide
CID 11532972
(2S)-1-(benzenesulfonyl)-N-propan-2-ylpyrrolidine-2-carboxamide
CID 165121500
1-(benzenesulfonyl)-N-(1-phenylethyl)piperidine-2-carboxamide
CID 17414721
(2S)-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 120615275
(2S)-N-[(1S)-2-(4-acetamidophenyl)-1-aminoethyl]-1-(benzenesulfonyl)piperidine-2-carboxamide
CID 66750764
1-(benzenesulfonyl)-N-[2-(methylamino)propyl]piperidine-2-carboxamide
CID 120827222
2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-(hydrazinecarbonylamino)propanoic acid
CID 138611847
1-(benzenesulfonyl)-N-[2-(methylamino)propyl]piperidine-2-carboxamide;hydrochloride
CID 120827221
1-(benzenesulfonyl)-N-prop-2-ynylpiperidine-2-carboxamide
CID 46418890
3-[(2-aminoacetyl)amino]-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]propanoic acid
CID 138611801

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-amino-3-(2-methylphenyl)-1-oxopropan-2-yl]-1-(benzenesulfonyl)piperidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-1-amino-3-(2-methylphenyl)-1-oxopropan-2-yl]-1-(benzenesulfonyl)piperidine-2-carboxamide (CID 59428659) is (2S)-N-[(2S)-1-amino-3-(2-methylphenyl)-1-oxopropan-2-yl]-1-(benzenesulfonyl)piperidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-1-amino-3-(2-methylphenyl)-1-oxopropan-2-yl]-1-(benzenesulfonyl)piperidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-1-amino-3-(2-methylphenyl)-1-oxopropan-2-yl]-1-(benzenesulfonyl)piperidine-2-carboxamide is Cc1ccccc1C[C@H](NC(=O)[C@@H]1CCCCN1S(=O)(=O)c1ccccc1)C(N)=O.
What is the InChIKey of (2S)-N-[(2S)-1-amino-3-(2-methylphenyl)-1-oxopropan-2-yl]-1-(benzenesulfonyl)piperidine-2-carboxamide?
The InChIKey is MLQQVEQUQGDBCK-PMACEKPBSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-16-9-5-6-10-17(16)15-19(21(23)26)24-22(27)20-13-7-8-14-25(20)30(28,29)18-11-3-2-4-12-18/h2-6,9-12,19-20H,7-8,13-15H2,1H3,(H2,23,26)(H,24,27)/t19-,20-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-amino-3-(2-methylphenyl)-1-oxopropan-2-yl]-1-(benzenesulfonyl)piperidine-2-carboxamide?
(2S)-N-[(2S)-1-amino-3-(2-methylphenyl)-1-oxopropan-2-yl]-1-(benzenesulfonyl)piperidine-2-carboxamide has a molecular weight of 429.54 g/mol, XLogP of 1.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-amino-3-(2-methylphenyl)-1-oxopropan-2-yl]-1-(benzenesulfonyl)piperidine-2-carboxamide is sourced from PubChem (CID 59428659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).