methyl 2-[(2-amino-2-ethylbutanoyl)amino]-5-chlorobenzoate

C14H19ClN2O3 — CID 79809249

IUPACmethyl 2-[(2-amino-2-ethylbutanoyl)amino]-5-chlorobenzoate
SMILESCCC(N)(CC)C(=O)Nc1ccc(Cl)cc1C(=O)OC
InChIInChI=1S/C14H19ClN2O3/c1-4-14(16,5-2)13(19)17-11-7-6-9(15)8-10(11)12(18)20-3/h6-8H,4-5,16H2,1-3H3,(H,17,19)
InChIKeyPKSBBOIGFZMKOP-UHFFFAOYSA-N
MW298.77 g/mol
LogP2.58
Rot. Bonds5

About methyl 2-[(2-amino-2-ethylbutanoyl)amino]-5-chlorobenzoate

methyl 2-[(2-amino-2-ethylbutanoyl)amino]-5-chlorobenzoate (PubChem CID 79809249) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is methyl 2-[(2-amino-2-ethylbutanoyl)amino]-5-chlorobenzoate.

Molecular Properties

Compound Namemethyl 2-[(2-amino-2-ethylbutanoyl)amino]-5-chlorobenzoate
PubChem CID79809249
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Namemethyl 2-[(2-amino-2-ethylbutanoyl)amino]-5-chlorobenzoate
SMILESCCC(N)(CC)C(=O)Nc1ccc(Cl)cc1C(=O)OC
InChIInChI=1S/C14H19ClN2O3/c1-4-14(16,5-2)13(19)17-11-7-6-9(15)8-10(11)12(18)20-3/h6-8H,4-5,16H2,1-3H3,(H,17,19)
InChIKeyPKSBBOIGFZMKOP-UHFFFAOYSA-N
XLogP2.58
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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methyl 5-chloro-2-[(2-ethoxyacetyl)amino]benzoate
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methyl 2-[[(2S)-2-amino-3-methylpentanoyl]amino]-5-chlorobenzoate
CID 61173703
methyl 5-chloro-2-[[2-(hydroxymethyl)-2-methylbutyl]amino]benzoate
CID 81412886
methyl 2-[(3-amino-2,2,3-trimethylbutanoyl)amino]-4-chlorobenzoate
CID 65264248
2-[2-(4-chloro-2-methoxycarbonylanilino)-2-oxoethoxy]acetic acid
CID 51039954
methyl 5-chloro-2-(sulfamoylamino)benzoate
CID 112573330
methyl 5-chloro-2-(pentylamino)benzoate
CID 18803223
2-[[2-(4-chloro-2-methoxycarbonylanilino)-2-oxoethyl]-methylamino]acetic acid
CID 51040154
methyl 5-chloro-2-(3-phenylpropanoylamino)benzoate
CID 171988189
4-chloro-2-methoxycarbonyl-1-(sulfinoamino)benzene
CID 71212919
2-amino-N-(3-chlorophenyl)-2-ethylbutanamide
CID 79809226

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-amino-2-ethylbutanoyl)amino]-5-chlorobenzoate?
The IUPAC name of methyl 2-[(2-amino-2-ethylbutanoyl)amino]-5-chlorobenzoate (CID 79809249) is methyl 2-[(2-amino-2-ethylbutanoyl)amino]-5-chlorobenzoate.
What is the SMILES notation for methyl 2-[(2-amino-2-ethylbutanoyl)amino]-5-chlorobenzoate?
The canonical SMILES for methyl 2-[(2-amino-2-ethylbutanoyl)amino]-5-chlorobenzoate is CCC(N)(CC)C(=O)Nc1ccc(Cl)cc1C(=O)OC.
What is the InChIKey of methyl 2-[(2-amino-2-ethylbutanoyl)amino]-5-chlorobenzoate?
The InChIKey is PKSBBOIGFZMKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-4-14(16,5-2)13(19)17-11-7-6-9(15)8-10(11)12(18)20-3/h6-8H,4-5,16H2,1-3H3,(H,17,19).
What are the key properties of methyl 2-[(2-amino-2-ethylbutanoyl)amino]-5-chlorobenzoate?
methyl 2-[(2-amino-2-ethylbutanoyl)amino]-5-chlorobenzoate has a molecular weight of 298.77 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-amino-2-ethylbutanoyl)amino]-5-chlorobenzoate is sourced from PubChem (CID 79809249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).