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

C19H28N2O5S — CID 119363512

IUPAC(2R)-4-methyl-2-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoylamino]pentanoic acid
SMILESCC(C)C[C@@H](NC(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1)C(=O)O
InChIInChI=1S/C19H28N2O5S/c1-14(2)13-17(19(23)24)20-18(22)10-7-15-5-8-16(9-6-15)27(25,26)21-11-3-4-12-21/h5-6,8-9,14,17H,3-4,7,10-13H2,1-2H3,(H,20,22)(H,23,24)/t17-/m1/s1
InChIKeyHKXIHRSYCXOGPU-QGZVFWFLSA-N
MW396.51 g/mol
LogP2.02
Rot. Bonds9

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

(2R)-4-methyl-2-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoylamino]pentanoic acid (PubChem CID 119363512) has the molecular formula C19H28N2O5S and a molecular weight of 396.51 g/mol. Its IUPAC name is (2R)-4-methyl-2-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoylamino]pentanoic acid.

Molecular Properties

Compound Name(2R)-4-methyl-2-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoylamino]pentanoic acid
PubChem CID119363512
Molecular FormulaC19H28N2O5S
Molecular Weight396.51 g/mol
Exact Mass396.17
IUPAC Name(2R)-4-methyl-2-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoylamino]pentanoic acid
SMILESCC(C)C[C@@H](NC(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1)C(=O)O
InChIInChI=1S/C19H28N2O5S/c1-14(2)13-17(19(23)24)20-18(22)10-7-15-5-8-16(9-6-15)27(25,26)21-11-3-4-12-21/h5-6,8-9,14,17H,3-4,7,10-13H2,1-2H3,(H,20,22)(H,23,24)/t17-/m1/s1
InChIKeyHKXIHRSYCXOGPU-QGZVFWFLSA-N
XLogP2.02
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoylamino]-4-methylpentanoate
CID 9292221
(2R)-3-methyl-2-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoylamino]butanoic acid
CID 119368533
N-(1-phenylethyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 17468734
N-(6-methylheptan-2-yl)-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 24677488
methyl (2R)-4-methyl-2-[[2-(4-piperidin-1-ylsulfonylphenyl)acetyl]amino]pentanoate
CID 9404670
N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 28557494
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
2-[3-(4-fluorophenyl)propanoylamino]-4-methylpentanoic acid
CID 43092855
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[1-(2,4-difluorophenyl)ethyl]propanamide
CID 112763791
(2S)-2-methyl-3-[methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]propanoic acid
CID 97234343
3-(4-propan-2-ylphenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 55771343

Frequently Asked Questions

What is the IUPAC name of (2R)-4-methyl-2-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoylamino]pentanoic acid?
The IUPAC name of (2R)-4-methyl-2-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoylamino]pentanoic acid (CID 119363512) is (2R)-4-methyl-2-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoylamino]pentanoic acid.
What is the SMILES notation for (2R)-4-methyl-2-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoylamino]pentanoic acid?
The canonical SMILES for (2R)-4-methyl-2-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoylamino]pentanoic acid is CC(C)C[C@@H](NC(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1)C(=O)O.
What is the InChIKey of (2R)-4-methyl-2-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoylamino]pentanoic acid?
The InChIKey is HKXIHRSYCXOGPU-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H28N2O5S/c1-14(2)13-17(19(23)24)20-18(22)10-7-15-5-8-16(9-6-15)27(25,26)21-11-3-4-12-21/h5-6,8-9,14,17H,3-4,7,10-13H2,1-2H3,(H,20,22)(H,23,24)/t17-/m1/s1.
What are the key properties of (2R)-4-methyl-2-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoylamino]pentanoic acid?
(2R)-4-methyl-2-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoylamino]pentanoic acid has a molecular weight of 396.51 g/mol, XLogP of 2.02, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methyl-2-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoylamino]pentanoic acid is sourced from PubChem (CID 119363512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).