methyl 5-[(5-amino-4-methylpentanoyl)amino]-2-chlorobenzoate

C14H19ClN2O3 — CID 82011968

IUPACmethyl 5-[(5-amino-4-methylpentanoyl)amino]-2-chlorobenzoate
SMILESCOC(=O)c1cc(NC(=O)CCC(C)CN)ccc1Cl
InChIInChI=1S/C14H19ClN2O3/c1-9(8-16)3-6-13(18)17-10-4-5-12(15)11(7-10)14(19)20-2/h4-5,7,9H,3,6,8,16H2,1-2H3,(H,17,18)
InChIKeyAJLSFTZCSSQCEM-UHFFFAOYSA-N
MW298.77 g/mol
LogP2.44
Rot. Bonds6

About methyl 5-[(5-amino-4-methylpentanoyl)amino]-2-chlorobenzoate

methyl 5-[(5-amino-4-methylpentanoyl)amino]-2-chlorobenzoate (PubChem CID 82011968) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is methyl 5-[(5-amino-4-methylpentanoyl)amino]-2-chlorobenzoate.

Molecular Properties

Compound Namemethyl 5-[(5-amino-4-methylpentanoyl)amino]-2-chlorobenzoate
PubChem CID82011968
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Namemethyl 5-[(5-amino-4-methylpentanoyl)amino]-2-chlorobenzoate
SMILESCOC(=O)c1cc(NC(=O)CCC(C)CN)ccc1Cl
InChIInChI=1S/C14H19ClN2O3/c1-9(8-16)3-6-13(18)17-10-4-5-12(15)11(7-10)14(19)20-2/h4-5,7,9H,3,6,8,16H2,1-2H3,(H,17,18)
InChIKeyAJLSFTZCSSQCEM-UHFFFAOYSA-N
XLogP2.44
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-chloro-5-(3-chloropropanoylamino)benzoate
CID 43696506
4-[(5-amino-4-methylpentanoyl)amino]-2-chlorobenzamide
CID 82010894
5-amino-N-(3-chloro-4-methylphenyl)-4-methylpentanamide
CID 82683230
methyl 2-chloro-5-(4-chlorobutanoylamino)benzoate
CID 55204060
methyl 3-[(5-amino-4-methylpentanoyl)amino]benzoate
CID 82012045
5-amino-N-(4-methoxyphenyl)-4-methylpentanamide
CID 82017203
5-amino-N-(3-methoxyphenyl)-4-methylpentanamide
CID 82682498
methyl 2-[(5-amino-4-methylpentanoyl)amino]-4-fluorobenzoate
CID 82012104
5-amino-N-(3-bromo-4-methylphenyl)-4-methylpentanamide
CID 82688133
4-amino-N-(4-chloro-3-methoxyphenyl)pentanamide
CID 107621685
5-amino-4-methyl-N-quinoxalin-6-ylpentanamide
CID 82011452
5-amino-4-methyl-N-[4-(methylcarbamoylamino)phenyl]pentanamide
CID 82011170

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(5-amino-4-methylpentanoyl)amino]-2-chlorobenzoate?
The IUPAC name of methyl 5-[(5-amino-4-methylpentanoyl)amino]-2-chlorobenzoate (CID 82011968) is methyl 5-[(5-amino-4-methylpentanoyl)amino]-2-chlorobenzoate.
What is the SMILES notation for methyl 5-[(5-amino-4-methylpentanoyl)amino]-2-chlorobenzoate?
The canonical SMILES for methyl 5-[(5-amino-4-methylpentanoyl)amino]-2-chlorobenzoate is COC(=O)c1cc(NC(=O)CCC(C)CN)ccc1Cl.
What is the InChIKey of methyl 5-[(5-amino-4-methylpentanoyl)amino]-2-chlorobenzoate?
The InChIKey is AJLSFTZCSSQCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-9(8-16)3-6-13(18)17-10-4-5-12(15)11(7-10)14(19)20-2/h4-5,7,9H,3,6,8,16H2,1-2H3,(H,17,18).
What are the key properties of methyl 5-[(5-amino-4-methylpentanoyl)amino]-2-chlorobenzoate?
methyl 5-[(5-amino-4-methylpentanoyl)amino]-2-chlorobenzoate has a molecular weight of 298.77 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(5-amino-4-methylpentanoyl)amino]-2-chlorobenzoate is sourced from PubChem (CID 82011968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).