(2S)-2-methyl-3-[methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]propanoic acid

C18H26N2O5S — CID 97234343

IUPAC(2S)-2-methyl-3-[methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]propanoic acid
SMILESC[C@@H](CN(C)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1)C(=O)O
InChIInChI=1S/C18H26N2O5S/c1-14(18(22)23)13-19(2)17(21)10-7-15-5-8-16(9-6-15)26(24,25)20-11-3-4-12-20/h5-6,8-9,14H,3-4,7,10-13H2,1-2H3,(H,22,23)/t14-/m0/s1
InChIKeyHXUIVIWRSKTWRT-AWEZNQCLSA-N
MW382.48 g/mol
LogP1.58
Rot. Bonds8

About (2S)-2-methyl-3-[methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]propanoic acid

(2S)-2-methyl-3-[methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]propanoic acid (PubChem CID 97234343) has the molecular formula C18H26N2O5S and a molecular weight of 382.48 g/mol. Its IUPAC name is (2S)-2-methyl-3-[methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-methyl-3-[methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]propanoic acid
PubChem CID97234343
Molecular FormulaC18H26N2O5S
Molecular Weight382.48 g/mol
Exact Mass382.16
IUPAC Name(2S)-2-methyl-3-[methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]propanoic acid
SMILESC[C@@H](CN(C)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1)C(=O)O
InChIInChI=1S/C18H26N2O5S/c1-14(18(22)23)13-19(2)17(21)10-7-15-5-8-16(9-6-15)26(24,25)20-11-3-4-12-20/h5-6,8-9,14H,3-4,7,10-13H2,1-2H3,(H,22,23)/t14-/m0/s1
InChIKeyHXUIVIWRSKTWRT-AWEZNQCLSA-N
XLogP1.58
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-methyl-3-[methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]propanoic acid with MolForge

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Related Compounds

3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(2,4-difluorophenyl)methyl]-N-methylpropanamide
CID 24660737
(2R)-3-methyl-2-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoylamino]butanoic acid
CID 119368533
(2R)-4-methyl-2-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoylamino]pentanoic acid
CID 119363512
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 31843584
N-methyl-N-(naphthalen-2-ylmethyl)-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 43024933
N-methyl-N-[2-(2-methylphenoxy)ethyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 26979830
methyl (2S)-3-[benzyl-[3-(4-piperidin-1-ylsulfonylphenyl)propanoyl]amino]-2-methylpropanoate
CID 52909647
3-[ethyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]propanoic acid
CID 119190952
N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 27863741
N-[(3-chlorophenyl)methyl]-N-methyl-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 27795278
N-methyl-N-naphthalen-1-yl-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 52742496
N-ethyl-N-(2-hydroxyethyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 78855409

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-3-[methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-methyl-3-[methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]propanoic acid (CID 97234343) is (2S)-2-methyl-3-[methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-methyl-3-[methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-methyl-3-[methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]propanoic acid is C[C@@H](CN(C)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-methyl-3-[methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]propanoic acid?
The InChIKey is HXUIVIWRSKTWRT-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H26N2O5S/c1-14(18(22)23)13-19(2)17(21)10-7-15-5-8-16(9-6-15)26(24,25)20-11-3-4-12-20/h5-6,8-9,14H,3-4,7,10-13H2,1-2H3,(H,22,23)/t14-/m0/s1.
What are the key properties of (2S)-2-methyl-3-[methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]propanoic acid?
(2S)-2-methyl-3-[methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]propanoic acid has a molecular weight of 382.48 g/mol, XLogP of 1.58, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-3-[methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]propanoic acid is sourced from PubChem (CID 97234343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).