methyl 2-[[3-(butan-2-ylamino)-3-oxopropanoyl]amino]benzoate

C15H20N2O4 — CID 108941876

IUPACmethyl 2-[[3-(butan-2-ylamino)-3-oxopropanoyl]amino]benzoate
SMILESCCC(C)NC(=O)CC(=O)Nc1ccccc1C(=O)OC
InChIInChI=1S/C15H20N2O4/c1-4-10(2)16-13(18)9-14(19)17-12-8-6-5-7-11(12)15(20)21-3/h5-8,10H,4,9H2,1-3H3,(H,16,18)(H,17,19)
InChIKeyXBLVKDNTRRHXIL-UHFFFAOYSA-N
MW292.34 g/mol
LogP1.72
Rot. Bonds6

About methyl 2-[[3-(butan-2-ylamino)-3-oxopropanoyl]amino]benzoate

methyl 2-[[3-(butan-2-ylamino)-3-oxopropanoyl]amino]benzoate (PubChem CID 108941876) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is methyl 2-[[3-(butan-2-ylamino)-3-oxopropanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[3-(butan-2-ylamino)-3-oxopropanoyl]amino]benzoate
PubChem CID108941876
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Namemethyl 2-[[3-(butan-2-ylamino)-3-oxopropanoyl]amino]benzoate
SMILESCCC(C)NC(=O)CC(=O)Nc1ccccc1C(=O)OC
InChIInChI=1S/C15H20N2O4/c1-4-10(2)16-13(18)9-14(19)17-12-8-6-5-7-11(12)15(20)21-3/h5-8,10H,4,9H2,1-3H3,(H,16,18)(H,17,19)
InChIKeyXBLVKDNTRRHXIL-UHFFFAOYSA-N
XLogP1.72
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[3-(butan-2-ylamino)propanoylamino]benzoate
CID 109013203
methyl 2-[3-(ethylamino)butanoylamino]benzoate
CID 62838261
methyl 2-[[3-[2,6-di(propan-2-yl)anilino]-3-oxopropanoyl]amino]benzoate
CID 108956307
methyl 2-[[(2R,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]carbamoylamino]benzoate
CID 40597076
methyl 2-[[2-(propan-2-ylamino)acetyl]amino]benzoate
CID 60640943
methyl 2-[[3-(2,6-dichloroanilino)-3-oxopropanoyl]amino]benzoate
CID 108956315
methyl 2-[[(2S)-2-bromobutanoyl]amino]benzoate
CID 92864132
methyl 2-(2-methylpentanoylamino)benzoate
CID 2904418
methyl 2-[[3-[(2-methylphenyl)methylamino]-3-oxopropanoyl]amino]benzoate
CID 108945478
methyl 2-[[3-(4-ethylpiperazin-1-yl)-3-oxopropanoyl]amino]benzoate
CID 108944622
methyl 2-[3-(2-bromophenyl)sulfanylpropanoylamino]benzoate
CID 55752693
N-butan-2-yl-2-[[2-(4-methoxyphenoxy)acetyl]amino]benzamide
CID 2942479

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(butan-2-ylamino)-3-oxopropanoyl]amino]benzoate?
The IUPAC name of methyl 2-[[3-(butan-2-ylamino)-3-oxopropanoyl]amino]benzoate (CID 108941876) is methyl 2-[[3-(butan-2-ylamino)-3-oxopropanoyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[3-(butan-2-ylamino)-3-oxopropanoyl]amino]benzoate?
The canonical SMILES for methyl 2-[[3-(butan-2-ylamino)-3-oxopropanoyl]amino]benzoate is CCC(C)NC(=O)CC(=O)Nc1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-[[3-(butan-2-ylamino)-3-oxopropanoyl]amino]benzoate?
The InChIKey is XBLVKDNTRRHXIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-4-10(2)16-13(18)9-14(19)17-12-8-6-5-7-11(12)15(20)21-3/h5-8,10H,4,9H2,1-3H3,(H,16,18)(H,17,19).
What are the key properties of methyl 2-[[3-(butan-2-ylamino)-3-oxopropanoyl]amino]benzoate?
methyl 2-[[3-(butan-2-ylamino)-3-oxopropanoyl]amino]benzoate has a molecular weight of 292.34 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(butan-2-ylamino)-3-oxopropanoyl]amino]benzoate is sourced from PubChem (CID 108941876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).