(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-methylpropanoic acid

C13H17NO3 — CID 25418834

IUPAC(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-methylpropanoic acid
SMILESCc1cc(C(N)=O)cc(C)c1C[C@H](C)C(=O)O
InChIInChI=1S/C13H17NO3/c1-7-4-10(12(14)15)5-8(2)11(7)6-9(3)13(16)17/h4-5,9H,6H2,1-3H3,(H2,14,15)(H,16,17)/t9-/m0/s1
InChIKeyQKKLPEJMOBSQDY-VIFPVBQESA-N
MW235.28 g/mol
LogP1.67
Rot. Bonds4

About (2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-methylpropanoic acid

(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-methylpropanoic acid (PubChem CID 25418834) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is (2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-methylpropanoic acid
PubChem CID25418834
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-methylpropanoic acid
SMILESCc1cc(C(N)=O)cc(C)c1C[C@H](C)C(=O)O
InChIInChI=1S/C13H17NO3/c1-7-4-10(12(14)15)5-8(2)11(7)6-9(3)13(16)17/h4-5,9H,6H2,1-3H3,(H2,14,15)(H,16,17)/t9-/m0/s1
InChIKeyQKKLPEJMOBSQDY-VIFPVBQESA-N
XLogP1.67
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(2S)-2-amino-2-carboxyethyl]-3,5-dimethylbenzoic acid;hydrochloride
CID 141482509
3-(4-bromo-2-hydroxy-3,6-dimethylphenyl)-2-methylpropanoic acid
CID 117463133
3-(2-hydroxy-4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-2-methylpropanoic acid
CID 117373995
2-(4-carbamoyl-2,6-dimethylphenoxy)-3-methylbutanoic acid
CID 65453721
3-(4-chloro-2-hydroxy-3-methoxy-6-methylphenyl)-2-methylpropanoic acid
CID 117400516
3-methyl-4-(2-methyl-3-oxobutyl)benzamide
CID 23442295
3-(2-hydroxy-4,5-dimethylphenyl)-2-methylpropanoic acid
CID 131600841
(2R)-3-(3,4-dimethylphenyl)-2-methylpropanoic acid
CID 94240670
4-[2-(dimethylamino)-3-[[(3S)-3-phenylbutanoyl]amino]propyl]-3,5-dimethylbenzamide
CID 139568807
[(1S)-1-phenylethyl] N-[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-(dimethylamino)propyl]carbamate
CID 139568826
4-[2-(dimethylamino)-3-[(4-methyl-3-phenylpentanoyl)amino]propyl]-3,5-dimethylbenzamide
CID 174218367
(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methyl (2S)-3-(4-isocyano-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;sulfane
CID 159747131

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-methylpropanoic acid?
The IUPAC name of (2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-methylpropanoic acid (CID 25418834) is (2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-methylpropanoic acid.
What is the SMILES notation for (2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-methylpropanoic acid?
The canonical SMILES for (2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-methylpropanoic acid is Cc1cc(C(N)=O)cc(C)c1C[C@H](C)C(=O)O.
What is the InChIKey of (2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-methylpropanoic acid?
The InChIKey is QKKLPEJMOBSQDY-VIFPVBQESA-N. The full InChI is InChI=1S/C13H17NO3/c1-7-4-10(12(14)15)5-8(2)11(7)6-9(3)13(16)17/h4-5,9H,6H2,1-3H3,(H2,14,15)(H,16,17)/t9-/m0/s1.
What are the key properties of (2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-methylpropanoic acid?
(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-methylpropanoic acid has a molecular weight of 235.28 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-methylpropanoic acid is sourced from PubChem (CID 25418834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).