[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate

C21H32N2O5S — CID 7833231

IUPAC[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
SMILESCC(C)[C@H](C)NC(=O)COC(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C21H32N2O5S/c1-16(2)17(3)22-20(24)15-28-21(25)12-9-18-7-10-19(11-8-18)29(26,27)23-13-5-4-6-14-23/h7-8,10-11,16-17H,4-6,9,12-15H2,1-3H3,(H,22,24)/t17-/m0/s1
InChIKeyHAYRVOYCHCHOLO-KRWDZBQOSA-N
MW424.56 g/mol
LogP2.50
Rot. Bonds9

About [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate

[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate (PubChem CID 7833231) has the molecular formula C21H32N2O5S and a molecular weight of 424.56 g/mol. Its IUPAC name is [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate.

Molecular Properties

Compound Name[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
PubChem CID7833231
Molecular FormulaC21H32N2O5S
Molecular Weight424.56 g/mol
Exact Mass424.20
IUPAC Name[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
SMILESCC(C)[C@H](C)NC(=O)COC(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C21H32N2O5S/c1-16(2)17(3)22-20(24)15-28-21(25)12-9-18-7-10-19(11-8-18)29(26,27)23-13-5-4-6-14-23/h7-8,10-11,16-17H,4-6,9,12-15H2,1-3H3,(H,22,24)/t17-/m0/s1
InChIKeyHAYRVOYCHCHOLO-KRWDZBQOSA-N
XLogP2.50
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.56
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate with MolForge

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Related Compounds

[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
CID 7833234
[2-(1-cyclopropylethylamino)-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
CID 55398761
[2-oxo-2-(pentylamino)ethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate
CID 34941271
ethyl 4-[[2-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoyloxy]acetyl]amino]butanoate
CID 42988744
[2-(ethylcarbamoylamino)-2-oxoethyl] 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate
CID 27137679
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 2652504
(2R)-3-methyl-2-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoylamino]butanoic acid
CID 119368533
[(E)-but-2-enyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate
CID 55475357
N-(6-methylheptan-2-yl)-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 24677488
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate
CID 55401896
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate
CID 55442455
N-piperidin-1-yl-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 9271161

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate?
The IUPAC name of [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate (CID 7833231) is [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate.
What is the SMILES notation for [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate?
The canonical SMILES for [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate is CC(C)[C@H](C)NC(=O)COC(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1.
What is the InChIKey of [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate?
The InChIKey is HAYRVOYCHCHOLO-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H32N2O5S/c1-16(2)17(3)22-20(24)15-28-21(25)12-9-18-7-10-19(11-8-18)29(26,27)23-13-5-4-6-14-23/h7-8,10-11,16-17H,4-6,9,12-15H2,1-3H3,(H,22,24)/t17-/m0/s1.
What are the key properties of [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate?
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate has a molecular weight of 424.56 g/mol, XLogP of 2.50, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate is sourced from PubChem (CID 7833231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).