methyl (2S)-2-[(2,3-dimethylphenyl)carbamoylamino]-3-methylbutanoate

C15H22N2O3 — CID 944009

IUPACmethyl (2S)-2-[(2,3-dimethylphenyl)carbamoylamino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)Nc1cccc(C)c1C)C(C)C
InChIInChI=1S/C15H22N2O3/c1-9(2)13(14(18)20-5)17-15(19)16-12-8-6-7-10(3)11(12)4/h6-9,13H,1-5H3,(H2,16,17,19)/t13-/m0/s1
InChIKeyFTFGWMLJVBRJOD-ZDUSSCGKSA-N
MW278.35 g/mol
LogP2.62
Rot. Bonds4

About methyl (2S)-2-[(2,3-dimethylphenyl)carbamoylamino]-3-methylbutanoate

methyl (2S)-2-[(2,3-dimethylphenyl)carbamoylamino]-3-methylbutanoate (PubChem CID 944009) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is methyl (2S)-2-[(2,3-dimethylphenyl)carbamoylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2,3-dimethylphenyl)carbamoylamino]-3-methylbutanoate
PubChem CID944009
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Namemethyl (2S)-2-[(2,3-dimethylphenyl)carbamoylamino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)Nc1cccc(C)c1C)C(C)C
InChIInChI=1S/C15H22N2O3/c1-9(2)13(14(18)20-5)17-15(19)16-12-8-6-7-10(3)11(12)4/h6-9,13H,1-5H3,(H2,16,17,19)/t13-/m0/s1
InChIKeyFTFGWMLJVBRJOD-ZDUSSCGKSA-N
XLogP2.62
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(2,3-dichlorophenyl)carbamoylamino]-3-methylbutanoate
CID 3702816
methyl (2S)-2-[(2,3-dimethylphenyl)carbamoylamino]-4-methylpentanoate
CID 944657
methyl 2-[(2,4-dimethylphenyl)carbamoylamino]-3-methylbutanoate
CID 3567135
2-[(2,3-dimethylphenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 61200115
methyl 2-[(9,10-dioxoanthracen-1-yl)carbamoylamino]-3-methylbutanoate
CID 4839814
(2S)-2-amino-N-(2,3-dimethylphenyl)propanamide
CID 22690572
1-(2,3-dimethylphenyl)-3-(1-hydroxypropan-2-yl)urea
CID 110890295
methyl 2-[(2-amino-6-methylbenzoyl)amino]-3-methylbutanoate
CID 43451998
N-(2,3-dimethylphenyl)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide
CID 166070234
3-[(2,3-dimethylphenyl)carbamoylamino]-2-methylbutanoic acid
CID 113416485
2-[(3-chloro-2-methylphenyl)carbamoylamino]-3-methylbutanoic acid
CID 61183462
N-[1-(2,3-dimethylanilino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 4797784

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2,3-dimethylphenyl)carbamoylamino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[(2,3-dimethylphenyl)carbamoylamino]-3-methylbutanoate (CID 944009) is methyl (2S)-2-[(2,3-dimethylphenyl)carbamoylamino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[(2,3-dimethylphenyl)carbamoylamino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[(2,3-dimethylphenyl)carbamoylamino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)Nc1cccc(C)c1C)C(C)C.
What is the InChIKey of methyl (2S)-2-[(2,3-dimethylphenyl)carbamoylamino]-3-methylbutanoate?
The InChIKey is FTFGWMLJVBRJOD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-9(2)13(14(18)20-5)17-15(19)16-12-8-6-7-10(3)11(12)4/h6-9,13H,1-5H3,(H2,16,17,19)/t13-/m0/s1.
What are the key properties of methyl (2S)-2-[(2,3-dimethylphenyl)carbamoylamino]-3-methylbutanoate?
methyl (2S)-2-[(2,3-dimethylphenyl)carbamoylamino]-3-methylbutanoate has a molecular weight of 278.35 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2,3-dimethylphenyl)carbamoylamino]-3-methylbutanoate is sourced from PubChem (CID 944009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).