methyl 2-[(4-chloro-3-methylbenzoyl)amino]-3-methylbutanoate

C14H18ClNO3 — CID 113256400

IUPACmethyl 2-[(4-chloro-3-methylbenzoyl)amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)c1ccc(Cl)c(C)c1)C(C)C
InChIInChI=1S/C14H18ClNO3/c1-8(2)12(14(18)19-4)16-13(17)10-5-6-11(15)9(3)7-10/h5-8,12H,1-4H3,(H,16,17)
InChIKeyQZWYXPFMIJVHET-UHFFFAOYSA-N
MW283.75 g/mol
LogP2.58
Rot. Bonds4

About methyl 2-[(4-chloro-3-methylbenzoyl)amino]-3-methylbutanoate

methyl 2-[(4-chloro-3-methylbenzoyl)amino]-3-methylbutanoate (PubChem CID 113256400) has the molecular formula C14H18ClNO3 and a molecular weight of 283.75 g/mol. Its IUPAC name is methyl 2-[(4-chloro-3-methylbenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(4-chloro-3-methylbenzoyl)amino]-3-methylbutanoate
PubChem CID113256400
Molecular FormulaC14H18ClNO3
Molecular Weight283.75 g/mol
Exact Mass283.10
IUPAC Namemethyl 2-[(4-chloro-3-methylbenzoyl)amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)c1ccc(Cl)c(C)c1)C(C)C
InChIInChI=1S/C14H18ClNO3/c1-8(2)12(14(18)19-4)16-13(17)10-5-6-11(15)9(3)7-10/h5-8,12H,1-4H3,(H,16,17)
InChIKeyQZWYXPFMIJVHET-UHFFFAOYSA-N
XLogP2.58
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.75
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S)-2-[(3-chloro-4-iodobenzoyl)amino]-3-methylbutanoate
CID 113251860
methyl (2S)-2-[(3-amino-4-methylbenzoyl)amino]-3-methylbutanoate
CID 61142860
methyl (2S)-3-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]butanoate
CID 27895848
N-[(2S)-1-aminopropan-2-yl]-4-chloro-3-methylbenzamide
CID 120508709
methyl (2R)-3-methyl-2-(naphthalene-2-carbonylamino)butanoate
CID 40873480
methyl 2-[(3-amino-4-methoxybenzoyl)amino]-3-methylbutanoate
CID 43452003
methyl 3-methyl-2-(naphthalene-2-carbonylamino)butanoate
CID 17421586
methyl (2S)-2-[(3-aminobenzoyl)amino]-3-methylbutanoate
CID 61142781
methyl (2S)-2-[(3-bromo-4-fluorobenzoyl)amino]-3-methylbutanoate
CID 113246333
methyl (2R)-3-methyl-2-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)butanoate
CID 51681667
(2S)-2-[(3,4-dichlorobenzoyl)amino]-3-methylbutanoic acid
CID 42255555
methyl 2-[(3,5-dihydroxybenzoyl)amino]-3-methylbutanoate
CID 113347317

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-chloro-3-methylbenzoyl)amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[(4-chloro-3-methylbenzoyl)amino]-3-methylbutanoate (CID 113256400) is methyl 2-[(4-chloro-3-methylbenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[(4-chloro-3-methylbenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[(4-chloro-3-methylbenzoyl)amino]-3-methylbutanoate is COC(=O)C(NC(=O)c1ccc(Cl)c(C)c1)C(C)C.
What is the InChIKey of methyl 2-[(4-chloro-3-methylbenzoyl)amino]-3-methylbutanoate?
The InChIKey is QZWYXPFMIJVHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3/c1-8(2)12(14(18)19-4)16-13(17)10-5-6-11(15)9(3)7-10/h5-8,12H,1-4H3,(H,16,17).
What are the key properties of methyl 2-[(4-chloro-3-methylbenzoyl)amino]-3-methylbutanoate?
methyl 2-[(4-chloro-3-methylbenzoyl)amino]-3-methylbutanoate has a molecular weight of 283.75 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-chloro-3-methylbenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 113256400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).