(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-(3-propoxyphenyl)sulfonylpiperidine-2-carboxamide

C24H31N3O5S — CID 11532972

IUPAC(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-(3-propoxyphenyl)sulfonylpiperidine-2-carboxamide
SMILESCCCOc1cccc(S(=O)(=O)N2CCCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c1
InChIInChI=1S/C24H31N3O5S/c1-2-15-32-19-11-8-12-20(17-19)33(30,31)27-14-7-6-13-22(27)24(29)26-21(23(25)28)16-18-9-4-3-5-10-18/h3-5,8-12,17,21-22H,2,6-7,13-16H2,1H3,(H2,25,28)(H,26,29)/t21-,22-/m0/s1
InChIKeyMLSANMNEBBXKBL-VXKWHMMOSA-N
MW473.60 g/mol
LogP2.23
Rot. Bonds10

About (2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-(3-propoxyphenyl)sulfonylpiperidine-2-carboxamide

(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-(3-propoxyphenyl)sulfonylpiperidine-2-carboxamide (PubChem CID 11532972) has the molecular formula C24H31N3O5S and a molecular weight of 473.60 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-(3-propoxyphenyl)sulfonylpiperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-(3-propoxyphenyl)sulfonylpiperidine-2-carboxamide
PubChem CID11532972
Molecular FormulaC24H31N3O5S
Molecular Weight473.60 g/mol
Exact Mass473.20
IUPAC Name(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-(3-propoxyphenyl)sulfonylpiperidine-2-carboxamide
SMILESCCCOc1cccc(S(=O)(=O)N2CCCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c1
InChIInChI=1S/C24H31N3O5S/c1-2-15-32-19-11-8-12-20(17-19)33(30,31)27-14-7-6-13-22(27)24(29)26-21(23(25)28)16-18-9-4-3-5-10-18/h3-5,8-12,17,21-22H,2,6-7,13-16H2,1H3,(H2,25,28)(H,26,29)/t21-,22-/m0/s1
InChIKeyMLSANMNEBBXKBL-VXKWHMMOSA-N
XLogP2.23
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(benzenesulfonyl)-N-[(3-propoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 70941063
(2S)-N-[(2S)-1-amino-3-(2-methylphenyl)-1-oxopropan-2-yl]-1-(benzenesulfonyl)piperidine-2-carboxamide
CID 59428659
1-(3-ethoxyphenyl)sulfonylpiperidine-2-carboxylic acid
CID 120728800
2-[[1-(3-fluorophenyl)sulfonylpiperidine-2-carbonyl]amino]-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 66750767
(2S)-2-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 12968250
(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
CID 10301396
(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-(3-hydroxyphenyl)sulfanylpiperidine-2-carboxamide
CID 88587408
(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(2-ethoxyethoxy)phenyl]propanoic acid
CID 20793907
2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-(7-iminooctoxy)phenyl]propanoic acid
CID 159765068
3-phenyl-2-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid
CID 119165885
(2S)-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 120615275
benzyl 2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-4-(4-nitrophenoxy)butanoate
CID 23566991

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-(3-propoxyphenyl)sulfonylpiperidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-(3-propoxyphenyl)sulfonylpiperidine-2-carboxamide (CID 11532972) is (2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-(3-propoxyphenyl)sulfonylpiperidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-(3-propoxyphenyl)sulfonylpiperidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-(3-propoxyphenyl)sulfonylpiperidine-2-carboxamide is CCCOc1cccc(S(=O)(=O)N2CCCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c1.
What is the InChIKey of (2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-(3-propoxyphenyl)sulfonylpiperidine-2-carboxamide?
The InChIKey is MLSANMNEBBXKBL-VXKWHMMOSA-N. The full InChI is InChI=1S/C24H31N3O5S/c1-2-15-32-19-11-8-12-20(17-19)33(30,31)27-14-7-6-13-22(27)24(29)26-21(23(25)28)16-18-9-4-3-5-10-18/h3-5,8-12,17,21-22H,2,6-7,13-16H2,1H3,(H2,25,28)(H,26,29)/t21-,22-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-(3-propoxyphenyl)sulfonylpiperidine-2-carboxamide?
(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-(3-propoxyphenyl)sulfonylpiperidine-2-carboxamide has a molecular weight of 473.60 g/mol, XLogP of 2.23, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-(3-propoxyphenyl)sulfonylpiperidine-2-carboxamide is sourced from PubChem (CID 11532972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).