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

C21H32N4O7S — CID 57280728

IUPAC(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-[3-(3-piperidin-4-ylpropanoylamino)propanoylamino]propanoic acid
SMILESCOc1ccc(S(=O)(=O)N[C@@H](CNC(=O)CCNC(=O)CCC2CCNCC2)C(=O)O)cc1
InChIInChI=1S/C21H32N4O7S/c1-32-16-3-5-17(6-4-16)33(30,31)25-18(21(28)29)14-24-20(27)10-13-23-19(26)7-2-15-8-11-22-12-9-15/h3-6,15,18,22,25H,2,7-14H2,1H3,(H,23,26)(H,24,27)(H,28,29)/t18-/m0/s1
InChIKeyAQYYWAWKFPDSJO-SFHVURJKSA-N
MW484.58 g/mol
LogP-0.17
Rot. Bonds13

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

(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-[3-(3-piperidin-4-ylpropanoylamino)propanoylamino]propanoic acid (PubChem CID 57280728) has the molecular formula C21H32N4O7S and a molecular weight of 484.58 g/mol. Its IUPAC name is (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-[3-(3-piperidin-4-ylpropanoylamino)propanoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-[3-(3-piperidin-4-ylpropanoylamino)propanoylamino]propanoic acid
PubChem CID57280728
Molecular FormulaC21H32N4O7S
Molecular Weight484.58 g/mol
Exact Mass484.20
IUPAC Name(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-[3-(3-piperidin-4-ylpropanoylamino)propanoylamino]propanoic acid
SMILESCOc1ccc(S(=O)(=O)N[C@@H](CNC(=O)CCNC(=O)CCC2CCNCC2)C(=O)O)cc1
InChIInChI=1S/C21H32N4O7S/c1-32-16-3-5-17(6-4-16)33(30,31)25-18(21(28)29)14-24-20(27)10-13-23-19(26)7-2-15-8-11-22-12-9-15/h3-6,15,18,22,25H,2,7-14H2,1H3,(H,23,26)(H,24,27)(H,28,29)/t18-/m0/s1
InChIKeyAQYYWAWKFPDSJO-SFHVURJKSA-N
XLogP-0.17
TPSA162.93 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 5-0.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-(ethylsulfonylamino)-3-[3-(3-piperidin-4-ylpropanoylamino)propanoylamino]propanoic acid
CID 57305521
(2S)-2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-3-[3-(3-piperidin-4-ylpropanoylamino)propanoylamino]propanoic acid
CID 15463679
(2S)-3-[3-(3-piperidin-4-ylpropanoylamino)propanoylamino]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
CID 70181720
2-[(4-chlorophenyl)sulfonylamino]-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid
CID 18330178
(2S)-2-(pentanoylamino)-3-[3-(3-piperidin-4-ylpropanoylamino)propanoylamino]propanoic acid
CID 15463670
2-[(4-chlorophenyl)sulfonylamino]-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid;dihydrochloride
CID 70238201
3-(4-methoxyphenyl)-N-(2-piperidin-4-ylethyl)propanamide
CID 60902718
2-[(4-methoxyphenyl)sulfonylamino]-3-methyl-N-(2-pyrrolidin-3-ylethyl)butanamide
CID 119536771
(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-[5-(4-piperidin-4-ylbutoxy)-1H-indol-3-yl]propanoic acid
CID 122192350
(2R)-2-[(4-methoxyphenyl)sulfonylamino]butanoic acid
CID 773559
2-(naphthalen-2-ylsulfonylamino)-3-[[3-phenyl-3-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]butanoyl]amino]propanoic acid;dihydrochloride
CID 70234681
(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-[[2-(1-piperidin-4-ylpiperidin-4-yl)-4-propan-2-yl-1,3-thiazole-5-carbonyl]amino]propanoic acid
CID 54441221

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-[3-(3-piperidin-4-ylpropanoylamino)propanoylamino]propanoic acid?
The IUPAC name of (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-[3-(3-piperidin-4-ylpropanoylamino)propanoylamino]propanoic acid (CID 57280728) is (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-[3-(3-piperidin-4-ylpropanoylamino)propanoylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-[3-(3-piperidin-4-ylpropanoylamino)propanoylamino]propanoic acid?
The canonical SMILES for (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-[3-(3-piperidin-4-ylpropanoylamino)propanoylamino]propanoic acid is COc1ccc(S(=O)(=O)N[C@@H](CNC(=O)CCNC(=O)CCC2CCNCC2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-[3-(3-piperidin-4-ylpropanoylamino)propanoylamino]propanoic acid?
The InChIKey is AQYYWAWKFPDSJO-SFHVURJKSA-N. The full InChI is InChI=1S/C21H32N4O7S/c1-32-16-3-5-17(6-4-16)33(30,31)25-18(21(28)29)14-24-20(27)10-13-23-19(26)7-2-15-8-11-22-12-9-15/h3-6,15,18,22,25H,2,7-14H2,1H3,(H,23,26)(H,24,27)(H,28,29)/t18-/m0/s1.
What are the key properties of (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-[3-(3-piperidin-4-ylpropanoylamino)propanoylamino]propanoic acid?
(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-[3-(3-piperidin-4-ylpropanoylamino)propanoylamino]propanoic acid has a molecular weight of 484.58 g/mol, XLogP of -0.17, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-[3-(3-piperidin-4-ylpropanoylamino)propanoylamino]propanoic acid is sourced from PubChem (CID 57280728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).