(2R)-3-methyl-2-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoylamino]butanoic acid

C18H26N2O5S — CID 119368533

IUPAC(2R)-3-methyl-2-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoylamino]butanoic acid
SMILESCC(C)[C@@H](NC(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1)C(=O)O
InChIInChI=1S/C18H26N2O5S/c1-13(2)17(18(22)23)19-16(21)10-7-14-5-8-15(9-6-14)26(24,25)20-11-3-4-12-20/h5-6,8-9,13,17H,3-4,7,10-12H2,1-2H3,(H,19,21)(H,22,23)/t17-/m1/s1
InChIKeyBRUYLTFOUZUEOA-QGZVFWFLSA-N
MW382.48 g/mol
LogP1.63
Rot. Bonds8

About (2R)-3-methyl-2-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoylamino]butanoic acid

(2R)-3-methyl-2-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoylamino]butanoic acid (PubChem CID 119368533) has the molecular formula C18H26N2O5S and a molecular weight of 382.48 g/mol. Its IUPAC name is (2R)-3-methyl-2-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoylamino]butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoylamino]butanoic acid
PubChem CID119368533
Molecular FormulaC18H26N2O5S
Molecular Weight382.48 g/mol
Exact Mass382.16
IUPAC Name(2R)-3-methyl-2-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoylamino]butanoic acid
SMILESCC(C)[C@@H](NC(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1)C(=O)O
InChIInChI=1S/C18H26N2O5S/c1-13(2)17(18(22)23)19-16(21)10-7-14-5-8-15(9-6-14)26(24,25)20-11-3-4-12-20/h5-6,8-9,13,17H,3-4,7,10-12H2,1-2H3,(H,19,21)(H,22,23)/t17-/m1/s1
InChIKeyBRUYLTFOUZUEOA-QGZVFWFLSA-N
XLogP1.63
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-4-methyl-2-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoylamino]pentanoic acid
CID 119363512
N-(1-phenylethyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 17468734
N-(6-methylheptan-2-yl)-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 24677488
(2S)-2-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoylamino]-4-methylpentanoate
CID 9292221
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]propanamide
CID 40938284
N-piperidin-1-yl-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 9271161
N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 28557494
3-(4-propan-2-ylphenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 55771343
N-[2,6-di(propan-2-yl)phenyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 24505760
N-(2-amino-1-cyclopropylethyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 119613531
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
CID 7833231
methyl 3-phenyl-3-[3-(4-piperidin-1-ylsulfonylphenyl)propanoylamino]propanoate
CID 46483405

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoylamino]butanoic acid?
The IUPAC name of (2R)-3-methyl-2-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoylamino]butanoic acid (CID 119368533) is (2R)-3-methyl-2-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoylamino]butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoylamino]butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoylamino]butanoic acid is CC(C)[C@@H](NC(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1)C(=O)O.
What is the InChIKey of (2R)-3-methyl-2-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoylamino]butanoic acid?
The InChIKey is BRUYLTFOUZUEOA-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H26N2O5S/c1-13(2)17(18(22)23)19-16(21)10-7-14-5-8-15(9-6-14)26(24,25)20-11-3-4-12-20/h5-6,8-9,13,17H,3-4,7,10-12H2,1-2H3,(H,19,21)(H,22,23)/t17-/m1/s1.
What are the key properties of (2R)-3-methyl-2-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoylamino]butanoic acid?
(2R)-3-methyl-2-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoylamino]butanoic acid has a molecular weight of 382.48 g/mol, XLogP of 1.63, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoylamino]butanoic acid is sourced from PubChem (CID 119368533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).