(3,4-dimethylphenyl) (2S)-2-amino-2-carbamoyl-3-methylbutanoate

C14H20N2O3 — CID 57124307

IUPAC(3,4-dimethylphenyl) (2S)-2-amino-2-carbamoyl-3-methylbutanoate
SMILESCc1ccc(OC(=O)[C@@](N)(C(N)=O)C(C)C)cc1C
InChIInChI=1S/C14H20N2O3/c1-8(2)14(16,12(15)17)13(18)19-11-6-5-9(3)10(4)7-11/h5-8H,16H2,1-4H3,(H2,15,17)/t14-/m0/s1
InChIKeyNLNVJWKINWWCCW-AWEZNQCLSA-N
MW264.32 g/mol
LogP1.05
Rot. Bonds4

About (3,4-dimethylphenyl) (2S)-2-amino-2-carbamoyl-3-methylbutanoate

(3,4-dimethylphenyl) (2S)-2-amino-2-carbamoyl-3-methylbutanoate (PubChem CID 57124307) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is (3,4-dimethylphenyl) (2S)-2-amino-2-carbamoyl-3-methylbutanoate.

Molecular Properties

Compound Name(3,4-dimethylphenyl) (2S)-2-amino-2-carbamoyl-3-methylbutanoate
PubChem CID57124307
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name(3,4-dimethylphenyl) (2S)-2-amino-2-carbamoyl-3-methylbutanoate
SMILESCc1ccc(OC(=O)[C@@](N)(C(N)=O)C(C)C)cc1C
InChIInChI=1S/C14H20N2O3/c1-8(2)14(16,12(15)17)13(18)19-11-6-5-9(3)10(4)7-11/h5-8H,16H2,1-4H3,(H2,15,17)/t14-/m0/s1
InChIKeyNLNVJWKINWWCCW-AWEZNQCLSA-N
XLogP1.05
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1-O-(3,4-dimethylphenyl) 5-O-ethyl 2,2,3,3,4,4-hexafluoropentanedioate
CID 6422528
(3,4-dimethylphenyl) ethyl carbonate
CID 19704470
(4-amino-3-methylphenyl) 2,2-dimethylpropanoate
CID 19810868
ethyl 3-(3,4-dimethylphenoxy)-2-methylpropanoate
CID 115002230
(2R)-2-(3,4-dimethylphenoxy)propanoyl chloride
CID 51663756
2-(3,4-dimethylphenoxy)propanoate
CID 4744716
(4-bromophenyl) (2S)-2-(3,4-dimethylphenoxy)propanoate
CID 889898
(4-fluorophenyl) (2S)-2-(3,4-dimethylphenoxy)propanoate
CID 891244
bis(3,4-dimethylphenyl) benzene-1,3-dicarboxylate
CID 3126003
N-[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]-2,2-dimethylpropanamide
CID 100760780
(3,4-dimethylphenyl) 3,4-dimethoxybenzoate
CID 723808
tert-butyl 3-(3,4-dimethylphenyl)-3-hydroxy-2-methylbutanoate
CID 66337269

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylphenyl) (2S)-2-amino-2-carbamoyl-3-methylbutanoate?
The IUPAC name of (3,4-dimethylphenyl) (2S)-2-amino-2-carbamoyl-3-methylbutanoate (CID 57124307) is (3,4-dimethylphenyl) (2S)-2-amino-2-carbamoyl-3-methylbutanoate.
What is the SMILES notation for (3,4-dimethylphenyl) (2S)-2-amino-2-carbamoyl-3-methylbutanoate?
The canonical SMILES for (3,4-dimethylphenyl) (2S)-2-amino-2-carbamoyl-3-methylbutanoate is Cc1ccc(OC(=O)[C@@](N)(C(N)=O)C(C)C)cc1C.
What is the InChIKey of (3,4-dimethylphenyl) (2S)-2-amino-2-carbamoyl-3-methylbutanoate?
The InChIKey is NLNVJWKINWWCCW-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-8(2)14(16,12(15)17)13(18)19-11-6-5-9(3)10(4)7-11/h5-8H,16H2,1-4H3,(H2,15,17)/t14-/m0/s1.
What are the key properties of (3,4-dimethylphenyl) (2S)-2-amino-2-carbamoyl-3-methylbutanoate?
(3,4-dimethylphenyl) (2S)-2-amino-2-carbamoyl-3-methylbutanoate has a molecular weight of 264.32 g/mol, XLogP of 1.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylphenyl) (2S)-2-amino-2-carbamoyl-3-methylbutanoate is sourced from PubChem (CID 57124307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).