(2R)-2-[(2-methylphenyl)methyl]-3-[[(2R)-2-methylsulfonylpropanoyl]amino]propanoic acid

C15H21NO5S — CID 97324622

IUPAC(2R)-2-[(2-methylphenyl)methyl]-3-[[(2R)-2-methylsulfonylpropanoyl]amino]propanoic acid
SMILESCc1ccccc1C[C@H](CNC(=O)[C@@H](C)S(C)(=O)=O)C(=O)O
InChIInChI=1S/C15H21NO5S/c1-10-6-4-5-7-12(10)8-13(15(18)19)9-16-14(17)11(2)22(3,20)21/h4-7,11,13H,8-9H2,1-3H3,(H,16,17)(H,18,19)/t11-,13-/m1/s1
InChIKeyRMHJPMIXKYQQRW-DGCLKSJQSA-N
MW327.40 g/mol
LogP0.79
Rot. Bonds7

About (2R)-2-[(2-methylphenyl)methyl]-3-[[(2R)-2-methylsulfonylpropanoyl]amino]propanoic acid

(2R)-2-[(2-methylphenyl)methyl]-3-[[(2R)-2-methylsulfonylpropanoyl]amino]propanoic acid (PubChem CID 97324622) has the molecular formula C15H21NO5S and a molecular weight of 327.40 g/mol. Its IUPAC name is (2R)-2-[(2-methylphenyl)methyl]-3-[[(2R)-2-methylsulfonylpropanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2-methylphenyl)methyl]-3-[[(2R)-2-methylsulfonylpropanoyl]amino]propanoic acid
PubChem CID97324622
Molecular FormulaC15H21NO5S
Molecular Weight327.40 g/mol
Exact Mass327.11
IUPAC Name(2R)-2-[(2-methylphenyl)methyl]-3-[[(2R)-2-methylsulfonylpropanoyl]amino]propanoic acid
SMILESCc1ccccc1C[C@H](CNC(=O)[C@@H](C)S(C)(=O)=O)C(=O)O
InChIInChI=1S/C15H21NO5S/c1-10-6-4-5-7-12(10)8-13(15(18)19)9-16-14(17)11(2)22(3,20)21/h4-7,11,13H,8-9H2,1-3H3,(H,16,17)(H,18,19)/t11-,13-/m1/s1
InChIKeyRMHJPMIXKYQQRW-DGCLKSJQSA-N
XLogP0.79
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(hydroxymethyl)-3-(2-methylphenyl)propanoic acid
CID 22418915
2-[(2-methylsulfonylpropanoylamino)methyl]pentanoic acid
CID 104517676
(2S)-2-[[[(1R,5S)-bicyclo[3.1.0]hexane-6-carbonyl]amino]methyl]-3-(2-methylphenyl)propanoic acid
CID 99851569
5-ethylsulfonyl-2-[(2-methylphenyl)methyl]pentanoic acid
CID 65098146
4-methyl-2-[[1-(2-methylphenyl)propan-2-ylamino]methyl]pentanoic acid
CID 122127944
4,4,4-trifluoro-2-[(2-methylphenyl)methyl]butanoic acid
CID 79419142
2-[(2-methylphenyl)methyl]hex-4-enoic acid
CID 79421153
5-fluoro-2-[(2-methylphenyl)methyl]pentanoic acid
CID 81113888
2-[(2-chloro-4-methylphenyl)methyl]-3-(2-methylphenyl)propanoic acid
CID 106865391
(2R)-2-hydroxy-3-(2-methylphenyl)propanoic acid
CID 39237237
2-[(4-iodophenyl)methyl]-3-(2-methylphenyl)propanoic acid
CID 65477849
2-[(2-methylphenyl)methyl-methylsulfonylamino]propanoic acid
CID 82045184

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-methylphenyl)methyl]-3-[[(2R)-2-methylsulfonylpropanoyl]amino]propanoic acid?
The IUPAC name of (2R)-2-[(2-methylphenyl)methyl]-3-[[(2R)-2-methylsulfonylpropanoyl]amino]propanoic acid (CID 97324622) is (2R)-2-[(2-methylphenyl)methyl]-3-[[(2R)-2-methylsulfonylpropanoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-[(2-methylphenyl)methyl]-3-[[(2R)-2-methylsulfonylpropanoyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-[(2-methylphenyl)methyl]-3-[[(2R)-2-methylsulfonylpropanoyl]amino]propanoic acid is Cc1ccccc1C[C@H](CNC(=O)[C@@H](C)S(C)(=O)=O)C(=O)O.
What is the InChIKey of (2R)-2-[(2-methylphenyl)methyl]-3-[[(2R)-2-methylsulfonylpropanoyl]amino]propanoic acid?
The InChIKey is RMHJPMIXKYQQRW-DGCLKSJQSA-N. The full InChI is InChI=1S/C15H21NO5S/c1-10-6-4-5-7-12(10)8-13(15(18)19)9-16-14(17)11(2)22(3,20)21/h4-7,11,13H,8-9H2,1-3H3,(H,16,17)(H,18,19)/t11-,13-/m1/s1.
What are the key properties of (2R)-2-[(2-methylphenyl)methyl]-3-[[(2R)-2-methylsulfonylpropanoyl]amino]propanoic acid?
(2R)-2-[(2-methylphenyl)methyl]-3-[[(2R)-2-methylsulfonylpropanoyl]amino]propanoic acid has a molecular weight of 327.40 g/mol, XLogP of 0.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-methylphenyl)methyl]-3-[[(2R)-2-methylsulfonylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 97324622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).