2-[[1-[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carbonyl]amino]propanoic acid

C25H31N3O6S — CID 3399640

IUPAC2-[[1-[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carbonyl]amino]propanoic acid
SMILESCc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)N2CCC(C(=O)NC(C)C(=O)O)CC2)cc1
InChIInChI=1S/C25H31N3O6S/c1-17-8-10-21(11-9-17)35(33,34)27-22(16-19-6-4-3-5-7-19)24(30)28-14-12-20(13-15-28)23(29)26-18(2)25(31)32/h3-11,18,20,22,27H,12-16H2,1-2H3,(H,26,29)(H,31,32)
InChIKeyROBPZEORFCNERM-UHFFFAOYSA-N
MW501.61 g/mol
LogP1.71
Rot. Bonds9

About 2-[[1-[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carbonyl]amino]propanoic acid

2-[[1-[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carbonyl]amino]propanoic acid (PubChem CID 3399640) has the molecular formula C25H31N3O6S and a molecular weight of 501.61 g/mol. Its IUPAC name is 2-[[1-[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[1-[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carbonyl]amino]propanoic acid
PubChem CID3399640
Molecular FormulaC25H31N3O6S
Molecular Weight501.61 g/mol
Exact Mass501.19
IUPAC Name2-[[1-[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carbonyl]amino]propanoic acid
SMILESCc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)N2CCC(C(=O)NC(C)C(=O)O)CC2)cc1
InChIInChI=1S/C25H31N3O6S/c1-17-8-10-21(11-9-17)35(33,34)27-22(16-19-6-4-3-5-7-19)24(30)28-14-12-20(13-15-28)23(29)26-18(2)25(31)32/h3-11,18,20,22,27H,12-16H2,1-2H3,(H,26,29)(H,31,32)
InChIKeyROBPZEORFCNERM-UHFFFAOYSA-N
XLogP1.71
TPSA132.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.61
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-N-[1-[4-[1-(4-methylbenzoyl)piperidin-4-yl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
CID 25042768
4-methyl-N-[1-[16-[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
CID 4263217
ethyl 1-[(2R)-2-(benzenesulfonamido)-3-phenylpropanoyl]piperidine-4-carboxylate
CID 30142685
ethyl 1-[2-(benzenesulfonamido)-3-phenylpropanoyl]piperidine-4-carboxylate
CID 43888842
(2S,3S)-3-hydroxy-2-[[1-[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]piperidine-4-carbonyl]amino]butanoic acid
CID 11963708
(2R)-2-[[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]piperidine-4-carbonyl]amino]propanoic acid
CID 92507202
ethyl 1-[(2R)-2-[(4-bromophenyl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carboxylate
CID 92698380
ethyl 1-[(2S)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carboxylate
CID 30143541
(2S,3S)-3-methyl-2-[[1-[(2S,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]amino]pentanoic acid
CID 40872638
(2S)-3-methyl-2-[[1-[(2R,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]amino]butanoic acid
CID 92507036
(2S,3R)-3-methyl-2-[[1-[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]piperidine-4-carbonyl]amino]pentanoic acid
CID 664628
4-methyl-N-[1-[4-[1-(5-nitrofuran-2-carbonyl)piperidin-4-yl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
CID 45489165

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carbonyl]amino]propanoic acid?
The IUPAC name of 2-[[1-[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carbonyl]amino]propanoic acid (CID 3399640) is 2-[[1-[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carbonyl]amino]propanoic acid.
What is the SMILES notation for 2-[[1-[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carbonyl]amino]propanoic acid?
The canonical SMILES for 2-[[1-[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carbonyl]amino]propanoic acid is Cc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)N2CCC(C(=O)NC(C)C(=O)O)CC2)cc1.
What is the InChIKey of 2-[[1-[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carbonyl]amino]propanoic acid?
The InChIKey is ROBPZEORFCNERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O6S/c1-17-8-10-21(11-9-17)35(33,34)27-22(16-19-6-4-3-5-7-19)24(30)28-14-12-20(13-15-28)23(29)26-18(2)25(31)32/h3-11,18,20,22,27H,12-16H2,1-2H3,(H,26,29)(H,31,32).
What are the key properties of 2-[[1-[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carbonyl]amino]propanoic acid?
2-[[1-[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carbonyl]amino]propanoic acid has a molecular weight of 501.61 g/mol, XLogP of 1.71, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 3399640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).