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

C16H24N2O4 — CID 107239586

IUPACmethyl 2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylamino]propanoate
SMILESCOC(=O)C(C)NCc1ccc(NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H24N2O4/c1-11(14(19)21-5)17-10-12-6-8-13(9-7-12)18-15(20)22-16(2,3)4/h6-9,11,17H,10H2,1-5H3,(H,18,20)
InChIKeyCLAHUJDEXFUQHK-UHFFFAOYSA-N
MW308.38 g/mol
LogP2.68
Rot. Bonds5

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

methyl 2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylamino]propanoate (PubChem CID 107239586) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is methyl 2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylamino]propanoate
PubChem CID107239586
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Namemethyl 2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylamino]propanoate
SMILESCOC(=O)C(C)NCc1ccc(NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H24N2O4/c1-11(14(19)21-5)17-10-12-6-8-13(9-7-12)18-15(20)22-16(2,3)4/h6-9,11,17H,10H2,1-5H3,(H,18,20)
InChIKeyCLAHUJDEXFUQHK-UHFFFAOYSA-N
XLogP2.68
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylamino]propanoate with MolForge

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Related Compounds

methyl 2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethylamino]propanoate
CID 103748116
methyl 2-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoate
CID 14284326
tert-butyl N-[4-[(1-cyclobutylethylamino)methyl]phenyl]carbamate
CID 118957337
tert-butyl N-[4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]phenyl]carbamate
CID 142457429
tert-butyl 2-[(4-ethylphenyl)methylamino]propanoate
CID 70950358
methyl 2-[(4-methylphenyl)methylamino]propanoate
CID 19362169
tert-butyl N-[4-[(trifluoromethylamino)methyl]phenyl]carbamate
CID 174812466
tert-butyl N-[4-[2-(methoxyamino)-2-oxoethyl]phenyl]carbamate
CID 33104899
tert-butyl N-[4-[2-(1,1-difluoropropan-2-ylamino)ethyl]phenyl]carbamate
CID 107248690
methyl 2-[(4-methoxyphenyl)methylamino]propanoate
CID 60780821
methyl 2-[(4-carbamoylphenyl)methylamino]propanoate
CID 60781943
2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]propanoic acid
CID 107244230

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylamino]propanoate?
The IUPAC name of methyl 2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylamino]propanoate (CID 107239586) is methyl 2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylamino]propanoate.
What is the SMILES notation for methyl 2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylamino]propanoate?
The canonical SMILES for methyl 2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylamino]propanoate is COC(=O)C(C)NCc1ccc(NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of methyl 2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylamino]propanoate?
The InChIKey is CLAHUJDEXFUQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4/c1-11(14(19)21-5)17-10-12-6-8-13(9-7-12)18-15(20)22-16(2,3)4/h6-9,11,17H,10H2,1-5H3,(H,18,20).
What are the key properties of methyl 2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylamino]propanoate?
methyl 2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylamino]propanoate has a molecular weight of 308.38 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylamino]propanoate is sourced from PubChem (CID 107239586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).