methyl 2-[(3-amino-2,2,3-trimethylbutanoyl)amino]-4-chlorobenzoate

C15H21ClN2O3 — CID 65264248

IUPACmethyl 2-[(3-amino-2,2,3-trimethylbutanoyl)amino]-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)cc1NC(=O)C(C)(C)C(C)(C)N
InChIInChI=1S/C15H21ClN2O3/c1-14(2,15(3,4)17)13(20)18-11-8-9(16)6-7-10(11)12(19)21-5/h6-8H,17H2,1-5H3,(H,18,20)
InChIKeySFKLKUPYIFNTBD-UHFFFAOYSA-N
MW312.80 g/mol
LogP2.83
Rot. Bonds4

About methyl 2-[(3-amino-2,2,3-trimethylbutanoyl)amino]-4-chlorobenzoate

methyl 2-[(3-amino-2,2,3-trimethylbutanoyl)amino]-4-chlorobenzoate (PubChem CID 65264248) has the molecular formula C15H21ClN2O3 and a molecular weight of 312.80 g/mol. Its IUPAC name is methyl 2-[(3-amino-2,2,3-trimethylbutanoyl)amino]-4-chlorobenzoate.

Molecular Properties

Compound Namemethyl 2-[(3-amino-2,2,3-trimethylbutanoyl)amino]-4-chlorobenzoate
PubChem CID65264248
Molecular FormulaC15H21ClN2O3
Molecular Weight312.80 g/mol
Exact Mass312.12
IUPAC Namemethyl 2-[(3-amino-2,2,3-trimethylbutanoyl)amino]-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)cc1NC(=O)C(C)(C)C(C)(C)N
InChIInChI=1S/C15H21ClN2O3/c1-14(2,15(3,4)17)13(20)18-11-8-9(16)6-7-10(11)12(19)21-5/h6-8H,17H2,1-5H3,(H,18,20)
InChIKeySFKLKUPYIFNTBD-UHFFFAOYSA-N
XLogP2.83
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-acetamido-4-chlorobenzoate
CID 2800203
methyl 4-chloro-2-(2-chloropropanoylamino)benzoate
CID 43346414
methyl 2-[(2-amino-2-ethylbutanoyl)amino]-5-chlorobenzoate
CID 79809249
methyl 4-chloro-2-(4-hydroxybutanoylamino)benzoate
CID 79203242
2-[(3-amino-2,2,3-trimethylbutanoyl)amino]-4-methoxybenzoic acid
CID 115411628
methyl 4-chloro-2-(2-sulfanylpropanoylamino)benzoate
CID 163684546
methyl 2-(2-aminobutanoylamino)-4-chlorobenzoate
CID 43701983
methyl 4-chloro-2-(sulfamoylamino)benzoate
CID 112573367
methyl 4-chloro-2-[2-(methylamino)propanoylamino]benzoate
CID 55096991
methyl 4-chloro-2-[[4-(trifluoromethyl)benzoyl]amino]benzoate
CID 2440555
methyl 2-(5-bromopentanoylamino)-4-chlorobenzoate
CID 107907432
methyl 2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-4-chlorobenzoate
CID 62787676

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-amino-2,2,3-trimethylbutanoyl)amino]-4-chlorobenzoate?
The IUPAC name of methyl 2-[(3-amino-2,2,3-trimethylbutanoyl)amino]-4-chlorobenzoate (CID 65264248) is methyl 2-[(3-amino-2,2,3-trimethylbutanoyl)amino]-4-chlorobenzoate.
What is the SMILES notation for methyl 2-[(3-amino-2,2,3-trimethylbutanoyl)amino]-4-chlorobenzoate?
The canonical SMILES for methyl 2-[(3-amino-2,2,3-trimethylbutanoyl)amino]-4-chlorobenzoate is COC(=O)c1ccc(Cl)cc1NC(=O)C(C)(C)C(C)(C)N.
What is the InChIKey of methyl 2-[(3-amino-2,2,3-trimethylbutanoyl)amino]-4-chlorobenzoate?
The InChIKey is SFKLKUPYIFNTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O3/c1-14(2,15(3,4)17)13(20)18-11-8-9(16)6-7-10(11)12(19)21-5/h6-8H,17H2,1-5H3,(H,18,20).
What are the key properties of methyl 2-[(3-amino-2,2,3-trimethylbutanoyl)amino]-4-chlorobenzoate?
methyl 2-[(3-amino-2,2,3-trimethylbutanoyl)amino]-4-chlorobenzoate has a molecular weight of 312.80 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-amino-2,2,3-trimethylbutanoyl)amino]-4-chlorobenzoate is sourced from PubChem (CID 65264248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).