(2S)-2-(ethylsulfonylamino)-3-[3-(3-piperidin-4-ylpropanoylamino)propanoylamino]propanoic acid

C16H30N4O6S — CID 57305521

IUPAC(2S)-2-(ethylsulfonylamino)-3-[3-(3-piperidin-4-ylpropanoylamino)propanoylamino]propanoic acid
SMILESCCS(=O)(=O)N[C@@H](CNC(=O)CCNC(=O)CCC1CCNCC1)C(=O)O
InChIInChI=1S/C16H30N4O6S/c1-2-27(25,26)20-13(16(23)24)11-19-15(22)7-10-18-14(21)4-3-12-5-8-17-9-6-12/h12-13,17,20H,2-11H2,1H3,(H,18,21)(H,19,22)(H,23,24)/t13-/m0/s1
InChIKeyAOMJLDRVVJHJIW-ZDUSSCGKSA-N
MW406.51 g/mol
LogP-1.22
Rot. Bonds12

About (2S)-2-(ethylsulfonylamino)-3-[3-(3-piperidin-4-ylpropanoylamino)propanoylamino]propanoic acid

(2S)-2-(ethylsulfonylamino)-3-[3-(3-piperidin-4-ylpropanoylamino)propanoylamino]propanoic acid (PubChem CID 57305521) has the molecular formula C16H30N4O6S and a molecular weight of 406.51 g/mol. Its IUPAC name is (2S)-2-(ethylsulfonylamino)-3-[3-(3-piperidin-4-ylpropanoylamino)propanoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(ethylsulfonylamino)-3-[3-(3-piperidin-4-ylpropanoylamino)propanoylamino]propanoic acid
PubChem CID57305521
Molecular FormulaC16H30N4O6S
Molecular Weight406.51 g/mol
Exact Mass406.19
IUPAC Name(2S)-2-(ethylsulfonylamino)-3-[3-(3-piperidin-4-ylpropanoylamino)propanoylamino]propanoic acid
SMILESCCS(=O)(=O)N[C@@H](CNC(=O)CCNC(=O)CCC1CCNCC1)C(=O)O
InChIInChI=1S/C16H30N4O6S/c1-2-27(25,26)20-13(16(23)24)11-19-15(22)7-10-18-14(21)4-3-12-5-8-17-9-6-12/h12-13,17,20H,2-11H2,1H3,(H,18,21)(H,19,22)(H,23,24)/t13-/m0/s1
InChIKeyAOMJLDRVVJHJIW-ZDUSSCGKSA-N
XLogP-1.22
TPSA153.70 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 5-1.22
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-(pentanoylamino)-3-[3-(3-piperidin-4-ylpropanoylamino)propanoylamino]propanoic acid
CID 15463670
(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-[3-(3-piperidin-4-ylpropanoylamino)propanoylamino]propanoic acid
CID 57280728
(2S)-3-[3-(3-piperidin-4-ylpropanoylamino)propanoylamino]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
CID 70181720
2-methyl-4-(3-piperidin-4-ylpropanoylamino)butanoic acid
CID 80539959
3-methyl-2-[(3-piperidin-4-ylpropanoylamino)methyl]butanoic acid
CID 65224381
2-hydroxy-4-(3-piperidin-4-ylpropanoylamino)butanoic acid
CID 114006841
3-hydroxy-2-(3-piperidin-4-ylpropanoylamino)propanoic acid
CID 55049718
N-(2-cyclobutylethyl)-3-piperidin-4-ylpropanamide
CID 115870643
(2S)-4-methyl-2-(3-piperidin-4-ylpropanoylamino)pentanoic acid
CID 62210939
N-ethyl-2-(3-piperidin-4-ylpropanoylamino)propanamide
CID 55049239
5-methyl-3-[(3-piperidin-4-ylpropanoylamino)methyl]hexanoic acid
CID 65493929

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(ethylsulfonylamino)-3-[3-(3-piperidin-4-ylpropanoylamino)propanoylamino]propanoic acid?
The IUPAC name of (2S)-2-(ethylsulfonylamino)-3-[3-(3-piperidin-4-ylpropanoylamino)propanoylamino]propanoic acid (CID 57305521) is (2S)-2-(ethylsulfonylamino)-3-[3-(3-piperidin-4-ylpropanoylamino)propanoylamino]propanoic acid.
What is the SMILES notation for (2S)-2-(ethylsulfonylamino)-3-[3-(3-piperidin-4-ylpropanoylamino)propanoylamino]propanoic acid?
The canonical SMILES for (2S)-2-(ethylsulfonylamino)-3-[3-(3-piperidin-4-ylpropanoylamino)propanoylamino]propanoic acid is CCS(=O)(=O)N[C@@H](CNC(=O)CCNC(=O)CCC1CCNCC1)C(=O)O.
What is the InChIKey of (2S)-2-(ethylsulfonylamino)-3-[3-(3-piperidin-4-ylpropanoylamino)propanoylamino]propanoic acid?
The InChIKey is AOMJLDRVVJHJIW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H30N4O6S/c1-2-27(25,26)20-13(16(23)24)11-19-15(22)7-10-18-14(21)4-3-12-5-8-17-9-6-12/h12-13,17,20H,2-11H2,1H3,(H,18,21)(H,19,22)(H,23,24)/t13-/m0/s1.
What are the key properties of (2S)-2-(ethylsulfonylamino)-3-[3-(3-piperidin-4-ylpropanoylamino)propanoylamino]propanoic acid?
(2S)-2-(ethylsulfonylamino)-3-[3-(3-piperidin-4-ylpropanoylamino)propanoylamino]propanoic acid has a molecular weight of 406.51 g/mol, XLogP of -1.22, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(ethylsulfonylamino)-3-[3-(3-piperidin-4-ylpropanoylamino)propanoylamino]propanoic acid is sourced from PubChem (CID 57305521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).