methyl 2-[[3-(4-formylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate

C18H24N2O6 — CID 59798889

IUPACmethyl 2-[[3-(4-formylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
SMILESCOC(=O)CNC(=O)C(Cc1ccc(C=O)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H24N2O6/c1-18(2,3)26-17(24)20-14(16(23)19-10-15(22)25-4)9-12-5-7-13(11-21)8-6-12/h5-8,11,14H,9-10H2,1-4H3,(H,19,23)(H,20,24)
InChIKeyDEUOMOYOCMHZKT-UHFFFAOYSA-N
MW364.40 g/mol
LogP1.22
Rot. Bonds7

About methyl 2-[[3-(4-formylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate

methyl 2-[[3-(4-formylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate (PubChem CID 59798889) has the molecular formula C18H24N2O6 and a molecular weight of 364.40 g/mol. Its IUPAC name is methyl 2-[[3-(4-formylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-(4-formylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
PubChem CID59798889
Molecular FormulaC18H24N2O6
Molecular Weight364.40 g/mol
Exact Mass364.16
IUPAC Namemethyl 2-[[3-(4-formylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
SMILESCOC(=O)CNC(=O)C(Cc1ccc(C=O)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H24N2O6/c1-18(2,3)26-17(24)20-14(16(23)19-10-15(22)25-4)9-12-5-7-13(11-21)8-6-12/h5-8,11,14H,9-10H2,1-4H3,(H,19,23)(H,20,24)
InChIKeyDEUOMOYOCMHZKT-UHFFFAOYSA-N
XLogP1.22
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[(2S)-3-(4-but-2-ynoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 118263479
2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetic acid
CID 7014899
prop-2-enyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate
CID 123190001
2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate
CID 7014898
tert-butyl N-[(2S)-1-(2,2-dimethylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 123799196
benzyl 2-[[(2S)-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetate
CID 175827351
tert-butyl N-[(2S)-1-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10918947
methyl 5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxopentanoate
CID 102351829
tert-butyl N-[1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 546148
tert-butyl N-[3-(4-bromophenyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate
CID 72983624
tert-butyl N-[(2S)-1-(cyanomethylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamate
CID 11494632
tert-butyl N-[(2S)-1-[(3-fluoro-2-oxopropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 155559004

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(4-formylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate?
The IUPAC name of methyl 2-[[3-(4-formylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate (CID 59798889) is methyl 2-[[3-(4-formylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[3-(4-formylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate?
The canonical SMILES for methyl 2-[[3-(4-formylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate is COC(=O)CNC(=O)C(Cc1ccc(C=O)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[[3-(4-formylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate?
The InChIKey is DEUOMOYOCMHZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O6/c1-18(2,3)26-17(24)20-14(16(23)19-10-15(22)25-4)9-12-5-7-13(11-21)8-6-12/h5-8,11,14H,9-10H2,1-4H3,(H,19,23)(H,20,24).
What are the key properties of methyl 2-[[3-(4-formylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate?
methyl 2-[[3-(4-formylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate has a molecular weight of 364.40 g/mol, XLogP of 1.22, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(4-formylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate is sourced from PubChem (CID 59798889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).