methyl 3-[(5-amino-4-methylpentanoyl)amino]benzoate

C14H20N2O3 — CID 82012045

IUPACmethyl 3-[(5-amino-4-methylpentanoyl)amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CCC(C)CN)c1
InChIInChI=1S/C14H20N2O3/c1-10(9-15)6-7-13(17)16-12-5-3-4-11(8-12)14(18)19-2/h3-5,8,10H,6-7,9,15H2,1-2H3,(H,16,17)
InChIKeyQWQJORODDVMABZ-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.79
Rot. Bonds6

About methyl 3-[(5-amino-4-methylpentanoyl)amino]benzoate

methyl 3-[(5-amino-4-methylpentanoyl)amino]benzoate (PubChem CID 82012045) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is methyl 3-[(5-amino-4-methylpentanoyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[(5-amino-4-methylpentanoyl)amino]benzoate
PubChem CID82012045
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Namemethyl 3-[(5-amino-4-methylpentanoyl)amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CCC(C)CN)c1
InChIInChI=1S/C14H20N2O3/c1-10(9-15)6-7-13(17)16-12-5-3-4-11(8-12)14(18)19-2/h3-5,8,10H,6-7,9,15H2,1-2H3,(H,16,17)
InChIKeyQWQJORODDVMABZ-UHFFFAOYSA-N
XLogP1.79
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[(4-amino-3-methylbutyl)amino]benzoate
CID 114987360
5-amino-N-(3-methoxyphenyl)-4-methylpentanamide
CID 82682498
methyl 5-[(5-amino-4-methylpentanoyl)amino]-2-chlorobenzoate
CID 82011968
methyl 3-[(2-hydroxyacetyl)amino]benzoate
CID 82113146
methyl 3-[[2-[(2-aminoacetyl)amino]acetyl]amino]benzoate
CID 61254044
methyl 3-[[(2S)-1-aminopropan-2-yl]amino]benzoate
CID 178109446
methyl 3-[(3-anilino-3-oxopropanoyl)amino]benzoate
CID 108952857
methyl 3-(decanoylamino)benzoate
CID 142485980
5-amino-N-[3-[(dimethylamino)methyl]phenyl]-4-methylpentanamide
CID 82011163
methyl 3-[3-[methylsulfonyl(propan-2-yl)amino]propanoylamino]benzoate
CID 113136192
3-[(4-amino-3-methylbutanoyl)amino]benzoic acid
CID 81087394
methyl 3-[(3-amino-3-methylbutanoyl)amino]benzoate
CID 64679224

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-amino-4-methylpentanoyl)amino]benzoate?
The IUPAC name of methyl 3-[(5-amino-4-methylpentanoyl)amino]benzoate (CID 82012045) is methyl 3-[(5-amino-4-methylpentanoyl)amino]benzoate.
What is the SMILES notation for methyl 3-[(5-amino-4-methylpentanoyl)amino]benzoate?
The canonical SMILES for methyl 3-[(5-amino-4-methylpentanoyl)amino]benzoate is COC(=O)c1cccc(NC(=O)CCC(C)CN)c1.
What is the InChIKey of methyl 3-[(5-amino-4-methylpentanoyl)amino]benzoate?
The InChIKey is QWQJORODDVMABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-10(9-15)6-7-13(17)16-12-5-3-4-11(8-12)14(18)19-2/h3-5,8,10H,6-7,9,15H2,1-2H3,(H,16,17).
What are the key properties of methyl 3-[(5-amino-4-methylpentanoyl)amino]benzoate?
methyl 3-[(5-amino-4-methylpentanoyl)amino]benzoate has a molecular weight of 264.32 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-amino-4-methylpentanoyl)amino]benzoate is sourced from PubChem (CID 82012045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).