methyl 3-[[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]benzoyl]amino]propanoate

C20H29N3O6 — CID 58352957

IUPACmethyl 3-[[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]benzoyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1ccc(CCNC(=O)CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H29N3O6/c1-20(2,3)29-19(27)23-13-16(24)21-11-9-14-5-7-15(8-6-14)18(26)22-12-10-17(25)28-4/h5-8H,9-13H2,1-4H3,(H,21,24)(H,22,26)(H,23,27)
InChIKeyLACRUODTRGRFIO-UHFFFAOYSA-N
MW407.47 g/mol
LogP1.16
Rot. Bonds9

About methyl 3-[[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]benzoyl]amino]propanoate

methyl 3-[[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]benzoyl]amino]propanoate (PubChem CID 58352957) has the molecular formula C20H29N3O6 and a molecular weight of 407.47 g/mol. Its IUPAC name is methyl 3-[[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]benzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]benzoyl]amino]propanoate
PubChem CID58352957
Molecular FormulaC20H29N3O6
Molecular Weight407.47 g/mol
Exact Mass407.21
IUPAC Namemethyl 3-[[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]benzoyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1ccc(CCNC(=O)CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H29N3O6/c1-20(2,3)29-19(27)23-13-16(24)21-11-9-14-5-7-15(8-6-14)18(26)22-12-10-17(25)28-4/h5-8H,9-13H2,1-4H3,(H,21,24)(H,22,26)(H,23,27)
InChIKeyLACRUODTRGRFIO-UHFFFAOYSA-N
XLogP1.16
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]benzoyl]amino]propanoate with MolForge

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Related Compounds

methyl 3-[[4-(2-aminoethyl)benzoyl]amino]propanoate;methyl 3-[[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]benzoyl]amino]propanoate;propanoic acid
CID 123553627
methyl 3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]propanoate
CID 141484453
methyl 3-[3-[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]phenoxy]phenyl]propanoate
CID 14779906
tert-butyl N-[2-oxo-2-[2-[(4-propan-2-ylbenzoyl)amino]ethylamino]ethyl]carbamate
CID 108570352
tert-butyl N-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenyl]carbamate
CID 9268246
tert-butyl N-[3-[3-[(4-tert-butylbenzoyl)amino]propylamino]-3-oxopropyl]carbamate
CID 108921611
methyl 3-[[4-(4-butylphenyl)benzoyl]amino]propanoate
CID 144633275
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11687095
benzyl 3-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate
CID 175453126
methyl 4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]butanoate
CID 155189601
tert-butyl N-[3-[3-[(4-methylbenzoyl)amino]propylamino]-3-oxopropyl]carbamate
CID 108921542
methyl 3-[[4-(4-hydroxy-3-methylbutyl)benzoyl]amino]propanoate
CID 67485224

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]benzoyl]amino]propanoate?
The IUPAC name of methyl 3-[[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]benzoyl]amino]propanoate (CID 58352957) is methyl 3-[[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]benzoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]benzoyl]amino]propanoate?
The canonical SMILES for methyl 3-[[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]benzoyl]amino]propanoate is COC(=O)CCNC(=O)c1ccc(CCNC(=O)CNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of methyl 3-[[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]benzoyl]amino]propanoate?
The InChIKey is LACRUODTRGRFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O6/c1-20(2,3)29-19(27)23-13-16(24)21-11-9-14-5-7-15(8-6-14)18(26)22-12-10-17(25)28-4/h5-8H,9-13H2,1-4H3,(H,21,24)(H,22,26)(H,23,27).
What are the key properties of methyl 3-[[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]benzoyl]amino]propanoate?
methyl 3-[[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]benzoyl]amino]propanoate has a molecular weight of 407.47 g/mol, XLogP of 1.16, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]benzoyl]amino]propanoate is sourced from PubChem (CID 58352957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).