(2S)-3-[3-(3-piperidin-4-ylpropanoylamino)propanoylamino]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid

C21H29F3N4O6S — CID 70181720

IUPAC(2S)-3-[3-(3-piperidin-4-ylpropanoylamino)propanoylamino]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
SMILESO=C(CCC1CCNCC1)NCCC(=O)NC[C@H](NS(=O)(=O)c1ccccc1C(F)(F)F)C(=O)O
InChIInChI=1S/C21H29F3N4O6S/c22-21(23,24)15-3-1-2-4-17(15)35(33,34)28-16(20(31)32)13-27-19(30)9-12-26-18(29)6-5-14-7-10-25-11-8-14/h1-4,14,16,25,28H,5-13H2,(H,26,29)(H,27,30)(H,31,32)/t16-/m0/s1
InChIKeyBRDCHWKBRWVEGT-INIZCTEOSA-N
MW522.55 g/mol
LogP0.84
Rot. Bonds12

About (2S)-3-[3-(3-piperidin-4-ylpropanoylamino)propanoylamino]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid

(2S)-3-[3-(3-piperidin-4-ylpropanoylamino)propanoylamino]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid (PubChem CID 70181720) has the molecular formula C21H29F3N4O6S and a molecular weight of 522.55 g/mol. Its IUPAC name is (2S)-3-[3-(3-piperidin-4-ylpropanoylamino)propanoylamino]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[3-(3-piperidin-4-ylpropanoylamino)propanoylamino]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
PubChem CID70181720
Molecular FormulaC21H29F3N4O6S
Molecular Weight522.55 g/mol
Exact Mass522.18
IUPAC Name(2S)-3-[3-(3-piperidin-4-ylpropanoylamino)propanoylamino]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
SMILESO=C(CCC1CCNCC1)NCCC(=O)NC[C@H](NS(=O)(=O)c1ccccc1C(F)(F)F)C(=O)O
InChIInChI=1S/C21H29F3N4O6S/c22-21(23,24)15-3-1-2-4-17(15)35(33,34)28-16(20(31)32)13-27-19(30)9-12-26-18(29)6-5-14-7-10-25-11-8-14/h1-4,14,16,25,28H,5-13H2,(H,26,29)(H,27,30)(H,31,32)/t16-/m0/s1
InChIKeyBRDCHWKBRWVEGT-INIZCTEOSA-N
XLogP0.84
TPSA153.70 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.55
LogP ≤ 50.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-3-[3-(3-piperidin-4-ylpropanoylamino)propanoylamino]propanoic acid
CID 15463679
(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-[3-(3-piperidin-4-ylpropanoylamino)propanoylamino]propanoic acid
CID 57280728
(2S)-2-(ethylsulfonylamino)-3-[3-(3-piperidin-4-ylpropanoylamino)propanoylamino]propanoic acid
CID 57305521
3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
CID 18794161
3-piperidin-4-yl-N-[2-(trifluoromethyl)phenyl]propanamide
CID 62209957
(2S)-2-(pentanoylamino)-3-[3-(3-piperidin-4-ylpropanoylamino)propanoylamino]propanoic acid
CID 15463670
(2S)-3-[[2-[(5R)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
CID 10792564
N-(2-phenoxyethyl)-3-piperidin-4-ylpropanamide
CID 62211306
N-[2-(2-fluorophenyl)ethyl]-3-piperidin-4-ylpropanamide
CID 62211196
N-(3-phenoxypropyl)-3-piperidin-4-ylpropanamide
CID 62378766
2-methyl-4-(3-piperidin-4-ylpropanoylamino)butanoic acid
CID 80539959
2-(2-phenylethylsulfonylamino)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid
CID 18330099

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3-(3-piperidin-4-ylpropanoylamino)propanoylamino]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid?
The IUPAC name of (2S)-3-[3-(3-piperidin-4-ylpropanoylamino)propanoylamino]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid (CID 70181720) is (2S)-3-[3-(3-piperidin-4-ylpropanoylamino)propanoylamino]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-[3-(3-piperidin-4-ylpropanoylamino)propanoylamino]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid?
The canonical SMILES for (2S)-3-[3-(3-piperidin-4-ylpropanoylamino)propanoylamino]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid is O=C(CCC1CCNCC1)NCCC(=O)NC[C@H](NS(=O)(=O)c1ccccc1C(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-3-[3-(3-piperidin-4-ylpropanoylamino)propanoylamino]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid?
The InChIKey is BRDCHWKBRWVEGT-INIZCTEOSA-N. The full InChI is InChI=1S/C21H29F3N4O6S/c22-21(23,24)15-3-1-2-4-17(15)35(33,34)28-16(20(31)32)13-27-19(30)9-12-26-18(29)6-5-14-7-10-25-11-8-14/h1-4,14,16,25,28H,5-13H2,(H,26,29)(H,27,30)(H,31,32)/t16-/m0/s1.
What are the key properties of (2S)-3-[3-(3-piperidin-4-ylpropanoylamino)propanoylamino]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid?
(2S)-3-[3-(3-piperidin-4-ylpropanoylamino)propanoylamino]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid has a molecular weight of 522.55 g/mol, XLogP of 0.84, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[3-(3-piperidin-4-ylpropanoylamino)propanoylamino]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid is sourced from PubChem (CID 70181720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).