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

C14H19ClN2O4 — CID 81084917

IUPACmethyl 2-[(2-amino-5-methoxypentanoyl)amino]-4-chlorobenzoate
SMILESCOCCCC(N)C(=O)Nc1cc(Cl)ccc1C(=O)OC
InChIInChI=1S/C14H19ClN2O4/c1-20-7-3-4-11(16)13(18)17-12-8-9(15)5-6-10(12)14(19)21-2/h5-6,8,11H,3-4,7,16H2,1-2H3,(H,17,18)
InChIKeyTVGNJJOLDFPLDY-UHFFFAOYSA-N
MW314.77 g/mol
LogP1.82
Rot. Bonds7

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

methyl 2-[(2-amino-5-methoxypentanoyl)amino]-4-chlorobenzoate (PubChem CID 81084917) has the molecular formula C14H19ClN2O4 and a molecular weight of 314.77 g/mol. Its IUPAC name is methyl 2-[(2-amino-5-methoxypentanoyl)amino]-4-chlorobenzoate.

Molecular Properties

Compound Namemethyl 2-[(2-amino-5-methoxypentanoyl)amino]-4-chlorobenzoate
PubChem CID81084917
Molecular FormulaC14H19ClN2O4
Molecular Weight314.77 g/mol
Exact Mass314.10
IUPAC Namemethyl 2-[(2-amino-5-methoxypentanoyl)amino]-4-chlorobenzoate
SMILESCOCCCC(N)C(=O)Nc1cc(Cl)ccc1C(=O)OC
InChIInChI=1S/C14H19ClN2O4/c1-20-7-3-4-11(16)13(18)17-12-8-9(15)5-6-10(12)14(19)21-2/h5-6,8,11H,3-4,7,16H2,1-2H3,(H,17,18)
InChIKeyTVGNJJOLDFPLDY-UHFFFAOYSA-N
XLogP1.82
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(2-aminobutanoylamino)-4-chlorobenzoate
CID 43701983
3-amino-4-(5-chloro-2-methoxycarbonylanilino)-4-oxobutanoic acid
CID 64894323
2-amino-N-(5-chloro-2-ethoxyphenyl)-5-methoxypentanamide
CID 81083183
2-amino-N-[4-chloro-2-(trifluoromethyl)phenyl]-5-methoxypentanamide
CID 81084287
methyl 3-[(2-amino-5-methoxypentanoyl)amino]-2-methylbenzoate
CID 81084760
2-amino-N-(2,5-difluorophenyl)-5-methoxypentanamide
CID 81081032
2-amino-N-(2-fluoro-5-methylphenyl)-5-methoxypentanamide
CID 81081841
methyl 4-chloro-2-(2-chloropropanoylamino)benzoate
CID 43346414
2-amino-N-(2-chloro-5-methoxyphenyl)-5-methoxypentanamide
CID 81089395
methyl 4-chloro-2-(2-sulfanylpropanoylamino)benzoate
CID 163684546
2-amino-N-(2,5-dichloro-4-methylphenyl)-5-methoxypentanamide
CID 104727023
3-[(2-amino-5-methoxypentanoyl)amino]-4-fluorobenzamide
CID 81083526

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-amino-5-methoxypentanoyl)amino]-4-chlorobenzoate?
The IUPAC name of methyl 2-[(2-amino-5-methoxypentanoyl)amino]-4-chlorobenzoate (CID 81084917) is methyl 2-[(2-amino-5-methoxypentanoyl)amino]-4-chlorobenzoate.
What is the SMILES notation for methyl 2-[(2-amino-5-methoxypentanoyl)amino]-4-chlorobenzoate?
The canonical SMILES for methyl 2-[(2-amino-5-methoxypentanoyl)amino]-4-chlorobenzoate is COCCCC(N)C(=O)Nc1cc(Cl)ccc1C(=O)OC.
What is the InChIKey of methyl 2-[(2-amino-5-methoxypentanoyl)amino]-4-chlorobenzoate?
The InChIKey is TVGNJJOLDFPLDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O4/c1-20-7-3-4-11(16)13(18)17-12-8-9(15)5-6-10(12)14(19)21-2/h5-6,8,11H,3-4,7,16H2,1-2H3,(H,17,18).
What are the key properties of methyl 2-[(2-amino-5-methoxypentanoyl)amino]-4-chlorobenzoate?
methyl 2-[(2-amino-5-methoxypentanoyl)amino]-4-chlorobenzoate has a molecular weight of 314.77 g/mol, XLogP of 1.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-amino-5-methoxypentanoyl)amino]-4-chlorobenzoate is sourced from PubChem (CID 81084917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).