methyl 2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethylamino]propanoate

C17H26N2O4 — CID 103748116

IUPACmethyl 2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethylamino]propanoate
SMILESCOC(=O)C(C)NCCc1ccc(NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H26N2O4/c1-12(15(20)22-5)18-11-10-13-6-8-14(9-7-13)19-16(21)23-17(2,3)4/h6-9,12,18H,10-11H2,1-5H3,(H,19,21)
InChIKeyHTIHHNLYGBSCDI-UHFFFAOYSA-N
MW322.41 g/mol
LogP2.73
Rot. Bonds6

About methyl 2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethylamino]propanoate

methyl 2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethylamino]propanoate (PubChem CID 103748116) has the molecular formula C17H26N2O4 and a molecular weight of 322.41 g/mol. Its IUPAC name is methyl 2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethylamino]propanoate
PubChem CID103748116
Molecular FormulaC17H26N2O4
Molecular Weight322.41 g/mol
Exact Mass322.19
IUPAC Namemethyl 2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethylamino]propanoate
SMILESCOC(=O)C(C)NCCc1ccc(NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H26N2O4/c1-12(15(20)22-5)18-11-10-13-6-8-14(9-7-13)19-16(21)23-17(2,3)4/h6-9,12,18H,10-11H2,1-5H3,(H,19,21)
InChIKeyHTIHHNLYGBSCDI-UHFFFAOYSA-N
XLogP2.73
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylamino]propanoate
CID 107239586
tert-butyl N-[4-[2-(1,1-difluoropropan-2-ylamino)ethyl]phenyl]carbamate
CID 107248690
methyl 2-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoate
CID 14284326
tert-butyl N-[4-[2-(4-fluorophenyl)ethylamino]phenyl]carbamate
CID 112983477
tert-butyl N-[4-(7-methyloctyl)phenyl]carbamate
CID 66988932
methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]propanoate
CID 22737584
tert-butyl N-[4-[2-(methoxyamino)-2-oxoethyl]phenyl]carbamate
CID 33104899
methyl 2-(2-pyridin-4-ylethylamino)propanoate
CID 61499767
tert-butyl N-[4-(2,2-difluoroethyl)phenyl]carbamate
CID 122648326
tert-butyl N-[4-[3-(propan-2-ylsulfamoylamino)propyl]phenyl]carbamate
CID 110613438
tert-butyl N-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenyl]carbamate
CID 9268246
tert-butyl N-(4-propan-2-ylphenyl)carbamate
CID 10868278

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethylamino]propanoate?
The IUPAC name of methyl 2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethylamino]propanoate (CID 103748116) is methyl 2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethylamino]propanoate.
What is the SMILES notation for methyl 2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethylamino]propanoate?
The canonical SMILES for methyl 2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethylamino]propanoate is COC(=O)C(C)NCCc1ccc(NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of methyl 2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethylamino]propanoate?
The InChIKey is HTIHHNLYGBSCDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4/c1-12(15(20)22-5)18-11-10-13-6-8-14(9-7-13)19-16(21)23-17(2,3)4/h6-9,12,18H,10-11H2,1-5H3,(H,19,21).
What are the key properties of methyl 2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethylamino]propanoate?
methyl 2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethylamino]propanoate has a molecular weight of 322.41 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethylamino]propanoate is sourced from PubChem (CID 103748116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).