methyl 4-[benzyl-(2-ethoxy-2-oxoethyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate

C21H30N2O7 — CID 77254120

IUPACmethyl 4-[benzyl-(2-ethoxy-2-oxoethyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
SMILESCCOC(=O)CN(Cc1ccccc1)C(=O)C(CC(=O)OC)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H30N2O7/c1-6-29-18(25)14-23(13-15-10-8-7-9-11-15)19(26)16(12-17(24)28-5)22-20(27)30-21(2,3)4/h7-11,16H,6,12-14H2,1-5H3,(H,22,27)
InChIKeyHUOWENKGOGKJFA-UHFFFAOYSA-N
MW422.48 g/mol
LogP2.03
Rot. Bonds9

About methyl 4-[benzyl-(2-ethoxy-2-oxoethyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate

methyl 4-[benzyl-(2-ethoxy-2-oxoethyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate (PubChem CID 77254120) has the molecular formula C21H30N2O7 and a molecular weight of 422.48 g/mol. Its IUPAC name is methyl 4-[benzyl-(2-ethoxy-2-oxoethyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[benzyl-(2-ethoxy-2-oxoethyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
PubChem CID77254120
Molecular FormulaC21H30N2O7
Molecular Weight422.48 g/mol
Exact Mass422.21
IUPAC Namemethyl 4-[benzyl-(2-ethoxy-2-oxoethyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
SMILESCCOC(=O)CN(Cc1ccccc1)C(=O)C(CC(=O)OC)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H30N2O7/c1-6-29-18(25)14-23(13-15-10-8-7-9-11-15)19(26)16(12-17(24)28-5)22-20(27)30-21(2,3)4/h7-11,16H,6,12-14H2,1-5H3,(H,22,27)
InChIKeyHUOWENKGOGKJFA-UHFFFAOYSA-N
XLogP2.03
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 4-[benzyl-(2-ethoxy-2-oxoethyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate with MolForge

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Related Compounds

methyl 2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 59710144
4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;ethyl 2-(benzylamino)acetate;ethyl 2-[benzyl-[4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate
CID 161285819
1-O-benzyl 4-O-ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14420305
methyl 2-[benzyl-[3-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-oxopropanoyl]amino]acetate
CID 73195489
1-O-benzyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10593023
benzyl 2-[benzyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoyl]amino]acetate
CID 54393598
ethyl 2-[benzyl-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]acetate
CID 175456215
1-O-benzyl 4-O-methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate;(2S)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 159525028
ethyl (3S)-3-benzamido-4-[bis(2-methoxy-2-oxoethyl)amino]-4-oxobutanoate
CID 102437342
1-O-ethyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 171364156
methyl 2-[benzyl-(2-methyl-4-oxopentanoyl)amino]acetate
CID 11975463
tert-butyl N-[(2S)-1-[benzyl-[3-[benzyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 10628201

Frequently Asked Questions

What is the IUPAC name of methyl 4-[benzyl-(2-ethoxy-2-oxoethyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The IUPAC name of methyl 4-[benzyl-(2-ethoxy-2-oxoethyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate (CID 77254120) is methyl 4-[benzyl-(2-ethoxy-2-oxoethyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[benzyl-(2-ethoxy-2-oxoethyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[benzyl-(2-ethoxy-2-oxoethyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate is CCOC(=O)CN(Cc1ccccc1)C(=O)C(CC(=O)OC)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 4-[benzyl-(2-ethoxy-2-oxoethyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The InChIKey is HUOWENKGOGKJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O7/c1-6-29-18(25)14-23(13-15-10-8-7-9-11-15)19(26)16(12-17(24)28-5)22-20(27)30-21(2,3)4/h7-11,16H,6,12-14H2,1-5H3,(H,22,27).
What are the key properties of methyl 4-[benzyl-(2-ethoxy-2-oxoethyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
methyl 4-[benzyl-(2-ethoxy-2-oxoethyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate has a molecular weight of 422.48 g/mol, XLogP of 2.03, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[benzyl-(2-ethoxy-2-oxoethyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate is sourced from PubChem (CID 77254120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).