methyl 2-(2-aminobutanoylamino)-4-chlorobenzoate

C12H15ClN2O3 — CID 43701983

IUPACmethyl 2-(2-aminobutanoylamino)-4-chlorobenzoate
SMILESCCC(N)C(=O)Nc1cc(Cl)ccc1C(=O)OC
InChIInChI=1S/C12H15ClN2O3/c1-3-9(14)11(16)15-10-6-7(13)4-5-8(10)12(17)18-2/h4-6,9H,3,14H2,1-2H3,(H,15,16)
InChIKeyVUGPVVNVDOTBMR-UHFFFAOYSA-N
MW270.72 g/mol
LogP1.80
Rot. Bonds4

About methyl 2-(2-aminobutanoylamino)-4-chlorobenzoate

methyl 2-(2-aminobutanoylamino)-4-chlorobenzoate (PubChem CID 43701983) has the molecular formula C12H15ClN2O3 and a molecular weight of 270.72 g/mol. Its IUPAC name is methyl 2-(2-aminobutanoylamino)-4-chlorobenzoate.

Molecular Properties

Compound Namemethyl 2-(2-aminobutanoylamino)-4-chlorobenzoate
PubChem CID43701983
Molecular FormulaC12H15ClN2O3
Molecular Weight270.72 g/mol
Exact Mass270.08
IUPAC Namemethyl 2-(2-aminobutanoylamino)-4-chlorobenzoate
SMILESCCC(N)C(=O)Nc1cc(Cl)ccc1C(=O)OC
InChIInChI=1S/C12H15ClN2O3/c1-3-9(14)11(16)15-10-6-7(13)4-5-8(10)12(17)18-2/h4-6,9H,3,14H2,1-2H3,(H,15,16)
InChIKeyVUGPVVNVDOTBMR-UHFFFAOYSA-N
XLogP1.80
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-4-(5-chloro-2-methoxycarbonylanilino)-4-oxobutanoic acid
CID 64894323
methyl 2-[(2-amino-5-methoxypentanoyl)amino]-4-chlorobenzoate
CID 81084917
methyl 4-chloro-2-(2-chloropropanoylamino)benzoate
CID 43346414
methyl 4-chloro-2-(2-sulfanylpropanoylamino)benzoate
CID 163684546
methyl 4-chloro-2-[2-(methylamino)propanoylamino]benzoate
CID 55096991
methyl 2-acetamido-4-chlorobenzoate
CID 2800203
methyl 2-(2-aminobutanoylamino)-5-methylbenzoate
CID 43701497
methyl 2-[[(2S)-2-amino-3-methylpentanoyl]amino]-5-chlorobenzoate
CID 61173703
methyl 4-chloro-2-(ethylsulfonylamino)benzoate
CID 18350465
methyl 4-chloro-2-(ethylsulfonylmethylamino)benzoate
CID 57198531
3-[(5-chloro-2-methoxycarbonylphenyl)carbamoylamino]propanoic acid
CID 122087667
methyl 4-chloro-2-(4-hydroxybutanoylamino)benzoate
CID 79203242

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-aminobutanoylamino)-4-chlorobenzoate?
The IUPAC name of methyl 2-(2-aminobutanoylamino)-4-chlorobenzoate (CID 43701983) is methyl 2-(2-aminobutanoylamino)-4-chlorobenzoate.
What is the SMILES notation for methyl 2-(2-aminobutanoylamino)-4-chlorobenzoate?
The canonical SMILES for methyl 2-(2-aminobutanoylamino)-4-chlorobenzoate is CCC(N)C(=O)Nc1cc(Cl)ccc1C(=O)OC.
What is the InChIKey of methyl 2-(2-aminobutanoylamino)-4-chlorobenzoate?
The InChIKey is VUGPVVNVDOTBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3/c1-3-9(14)11(16)15-10-6-7(13)4-5-8(10)12(17)18-2/h4-6,9H,3,14H2,1-2H3,(H,15,16).
What are the key properties of methyl 2-(2-aminobutanoylamino)-4-chlorobenzoate?
methyl 2-(2-aminobutanoylamino)-4-chlorobenzoate has a molecular weight of 270.72 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-aminobutanoylamino)-4-chlorobenzoate is sourced from PubChem (CID 43701983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).