methyl 2-[3-[ethyl(phenylmethoxycarbonyl)amino]propanoylamino]-3-oxobutanoate

C18H24N2O6 — CID 121344890

IUPACmethyl 2-[3-[ethyl(phenylmethoxycarbonyl)amino]propanoylamino]-3-oxobutanoate
SMILESCCN(CCC(=O)NC(C(C)=O)C(=O)OC)C(=O)OCc1ccccc1
InChIInChI=1S/C18H24N2O6/c1-4-20(18(24)26-12-14-8-6-5-7-9-14)11-10-15(22)19-16(13(2)21)17(23)25-3/h5-9,16H,4,10-12H2,1-3H3,(H,19,22)
InChIKeyVDTCNNZLBIPHLK-UHFFFAOYSA-N
MW364.40 g/mol
LogP1.28
Rot. Bonds9

About methyl 2-[3-[ethyl(phenylmethoxycarbonyl)amino]propanoylamino]-3-oxobutanoate

methyl 2-[3-[ethyl(phenylmethoxycarbonyl)amino]propanoylamino]-3-oxobutanoate (PubChem CID 121344890) has the molecular formula C18H24N2O6 and a molecular weight of 364.40 g/mol. Its IUPAC name is methyl 2-[3-[ethyl(phenylmethoxycarbonyl)amino]propanoylamino]-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-[3-[ethyl(phenylmethoxycarbonyl)amino]propanoylamino]-3-oxobutanoate
PubChem CID121344890
Molecular FormulaC18H24N2O6
Molecular Weight364.40 g/mol
Exact Mass364.16
IUPAC Namemethyl 2-[3-[ethyl(phenylmethoxycarbonyl)amino]propanoylamino]-3-oxobutanoate
SMILESCCN(CCC(=O)NC(C(C)=O)C(=O)OC)C(=O)OCc1ccccc1
InChIInChI=1S/C18H24N2O6/c1-4-20(18(24)26-12-14-8-6-5-7-9-14)11-10-15(22)19-16(13(2)21)17(23)25-3/h5-9,16H,4,10-12H2,1-3H3,(H,19,22)
InChIKeyVDTCNNZLBIPHLK-UHFFFAOYSA-N
XLogP1.28
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-ethyl-N-propylcarbamate
CID 126656974
methyl 3-oxo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoate
CID 11013114
benzyl N-benzyl-N-ethylcarbamate
CID 70968693
benzyl N-(2,3-dihydroxypropyl)-N-ethylcarbamate
CID 139796649
benzyl N-ethyl-N-[2-(methylamino)-2-oxoethyl]carbamate
CID 130159213
benzyl N-ethyl-N-(2-methylpropyl)carbamate
CID 130580876
benzyl N-[(3Z)-3-ethenylhexa-3,5-dienyl]-N-ethylcarbamate
CID 143447868
3-[ethyl(phenylmethoxycarbonyl)amino]butanoic acid
CID 62821393
benzyl N-(2-amino-2-sulfanylideneethyl)-N-ethylcarbamate
CID 14023637
methyl (2S)-2-[methoxy(phenylmethoxycarbonyl)amino]butanoate
CID 10731503
[3-methoxy-2-[methyl(phenylmethoxycarbonyl)amino]-3-oxopropyl]azanium chloride
CID 10685811
methyl 5-[methyl(phenylmethoxycarbonyl)amino]pentanoate
CID 139381333

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[ethyl(phenylmethoxycarbonyl)amino]propanoylamino]-3-oxobutanoate?
The IUPAC name of methyl 2-[3-[ethyl(phenylmethoxycarbonyl)amino]propanoylamino]-3-oxobutanoate (CID 121344890) is methyl 2-[3-[ethyl(phenylmethoxycarbonyl)amino]propanoylamino]-3-oxobutanoate.
What is the SMILES notation for methyl 2-[3-[ethyl(phenylmethoxycarbonyl)amino]propanoylamino]-3-oxobutanoate?
The canonical SMILES for methyl 2-[3-[ethyl(phenylmethoxycarbonyl)amino]propanoylamino]-3-oxobutanoate is CCN(CCC(=O)NC(C(C)=O)C(=O)OC)C(=O)OCc1ccccc1.
What is the InChIKey of methyl 2-[3-[ethyl(phenylmethoxycarbonyl)amino]propanoylamino]-3-oxobutanoate?
The InChIKey is VDTCNNZLBIPHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O6/c1-4-20(18(24)26-12-14-8-6-5-7-9-14)11-10-15(22)19-16(13(2)21)17(23)25-3/h5-9,16H,4,10-12H2,1-3H3,(H,19,22).
What are the key properties of methyl 2-[3-[ethyl(phenylmethoxycarbonyl)amino]propanoylamino]-3-oxobutanoate?
methyl 2-[3-[ethyl(phenylmethoxycarbonyl)amino]propanoylamino]-3-oxobutanoate has a molecular weight of 364.40 g/mol, XLogP of 1.28, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[ethyl(phenylmethoxycarbonyl)amino]propanoylamino]-3-oxobutanoate is sourced from PubChem (CID 121344890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).