(2S)-2-[(3-methylphenyl)methyl]-3-[[(2S)-1-methylsulfonylpiperidine-2-carbonyl]amino]propanoic acid

C18H26N2O5S — CID 125154147

IUPAC(2S)-2-[(3-methylphenyl)methyl]-3-[[(2S)-1-methylsulfonylpiperidine-2-carbonyl]amino]propanoic acid
SMILESCc1cccc(C[C@@H](CNC(=O)[C@@H]2CCCCN2S(C)(=O)=O)C(=O)O)c1
InChIInChI=1S/C18H26N2O5S/c1-13-6-5-7-14(10-13)11-15(18(22)23)12-19-17(21)16-8-3-4-9-20(16)26(2,24)25/h5-7,10,15-16H,3-4,8-9,11-12H2,1-2H3,(H,19,21)(H,22,23)/t15-,16-/m0/s1
InChIKeyYLCGSKGMAHXQMY-HOTGVXAUSA-N
MW382.48 g/mol
LogP1.17
Rot. Bonds7

About (2S)-2-[(3-methylphenyl)methyl]-3-[[(2S)-1-methylsulfonylpiperidine-2-carbonyl]amino]propanoic acid

(2S)-2-[(3-methylphenyl)methyl]-3-[[(2S)-1-methylsulfonylpiperidine-2-carbonyl]amino]propanoic acid (PubChem CID 125154147) has the molecular formula C18H26N2O5S and a molecular weight of 382.48 g/mol. Its IUPAC name is (2S)-2-[(3-methylphenyl)methyl]-3-[[(2S)-1-methylsulfonylpiperidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-methylphenyl)methyl]-3-[[(2S)-1-methylsulfonylpiperidine-2-carbonyl]amino]propanoic acid
PubChem CID125154147
Molecular FormulaC18H26N2O5S
Molecular Weight382.48 g/mol
Exact Mass382.16
IUPAC Name(2S)-2-[(3-methylphenyl)methyl]-3-[[(2S)-1-methylsulfonylpiperidine-2-carbonyl]amino]propanoic acid
SMILESCc1cccc(C[C@@H](CNC(=O)[C@@H]2CCCCN2S(C)(=O)=O)C(=O)O)c1
InChIInChI=1S/C18H26N2O5S/c1-13-6-5-7-14(10-13)11-15(18(22)23)12-19-17(21)16-8-3-4-9-20(16)26(2,24)25/h5-7,10,15-16H,3-4,8-9,11-12H2,1-2H3,(H,19,21)(H,22,23)/t15-,16-/m0/s1
InChIKeyYLCGSKGMAHXQMY-HOTGVXAUSA-N
XLogP1.17
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(3-methylphenyl)methyl]-3-[[(2S)-1-methylsulfonylpiperidine-2-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

2-[(3-methylphenyl)methyl]-3-[(1-propanoylpiperidine-2-carbonyl)amino]propanoic acid
CID 119242959
2-[[(1-methylsulfonylpiperidine-2-carbonyl)amino]methyl]butanoic acid
CID 65218125
2-[[(2-methylcyclopropanecarbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 71915487
2-benzyl-3-[(1-methylsulfonylpiperidine-4-carbonyl)amino]propanoic acid
CID 119233765
2-methyl-3-[(1-methylsulfonylpiperidine-2-carbonyl)amino]propanoic acid
CID 62676219
2-[(3-cyclopropylpropanoylamino)methyl]-3-(3-methylphenyl)propanoic acid
CID 119243317
2-[[[2-(cyclopropylmethoxy)acetyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243030
2-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243250
2-[[[1-(4-fluorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243142
2-[(3-methylphenyl)methyl]-3-[(4-methylsulfonylbenzoyl)amino]propanoic acid
CID 119242930
2-[[(1-ethylcyclobutanecarbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119242901
(2R)-1-methylsulfonyl-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 39855260

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-methylphenyl)methyl]-3-[[(2S)-1-methylsulfonylpiperidine-2-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[(3-methylphenyl)methyl]-3-[[(2S)-1-methylsulfonylpiperidine-2-carbonyl]amino]propanoic acid (CID 125154147) is (2S)-2-[(3-methylphenyl)methyl]-3-[[(2S)-1-methylsulfonylpiperidine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[(3-methylphenyl)methyl]-3-[[(2S)-1-methylsulfonylpiperidine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[(3-methylphenyl)methyl]-3-[[(2S)-1-methylsulfonylpiperidine-2-carbonyl]amino]propanoic acid is Cc1cccc(C[C@@H](CNC(=O)[C@@H]2CCCCN2S(C)(=O)=O)C(=O)O)c1.
What is the InChIKey of (2S)-2-[(3-methylphenyl)methyl]-3-[[(2S)-1-methylsulfonylpiperidine-2-carbonyl]amino]propanoic acid?
The InChIKey is YLCGSKGMAHXQMY-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H26N2O5S/c1-13-6-5-7-14(10-13)11-15(18(22)23)12-19-17(21)16-8-3-4-9-20(16)26(2,24)25/h5-7,10,15-16H,3-4,8-9,11-12H2,1-2H3,(H,19,21)(H,22,23)/t15-,16-/m0/s1.
What are the key properties of (2S)-2-[(3-methylphenyl)methyl]-3-[[(2S)-1-methylsulfonylpiperidine-2-carbonyl]amino]propanoic acid?
(2S)-2-[(3-methylphenyl)methyl]-3-[[(2S)-1-methylsulfonylpiperidine-2-carbonyl]amino]propanoic acid has a molecular weight of 382.48 g/mol, XLogP of 1.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-methylphenyl)methyl]-3-[[(2S)-1-methylsulfonylpiperidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 125154147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).