methyl 2-[1-(4-chlorophenyl)ethyl-methylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C18H27ClN2O4 — CID 114242230

IUPACmethyl 2-[1-(4-chlorophenyl)ethyl-methylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(CNC(=O)OC(C)(C)C)N(C)C(C)c1ccc(Cl)cc1
InChIInChI=1S/C18H27ClN2O4/c1-12(13-7-9-14(19)10-8-13)21(5)15(16(22)24-6)11-20-17(23)25-18(2,3)4/h7-10,12,15H,11H2,1-6H3,(H,20,23)
InChIKeyYILCBFKXBKTWOI-UHFFFAOYSA-N
MW370.88 g/mol
LogP3.40
Rot. Bonds6

About methyl 2-[1-(4-chlorophenyl)ethyl-methylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl 2-[1-(4-chlorophenyl)ethyl-methylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 114242230) has the molecular formula C18H27ClN2O4 and a molecular weight of 370.88 g/mol. Its IUPAC name is methyl 2-[1-(4-chlorophenyl)ethyl-methylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-[1-(4-chlorophenyl)ethyl-methylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID114242230
Molecular FormulaC18H27ClN2O4
Molecular Weight370.88 g/mol
Exact Mass370.17
IUPAC Namemethyl 2-[1-(4-chlorophenyl)ethyl-methylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(CNC(=O)OC(C)(C)C)N(C)C(C)c1ccc(Cl)cc1
InChIInChI=1S/C18H27ClN2O4/c1-12(13-7-9-14(19)10-8-13)21(5)15(16(22)24-6)11-20-17(23)25-18(2,3)4/h7-10,12,15H,11H2,1-6H3,(H,20,23)
InChIKeyYILCBFKXBKTWOI-UHFFFAOYSA-N
XLogP3.40
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.88
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[1-(4-chlorophenyl)ethyl-methylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate with MolForge

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Related Compounds

tert-butyl N-[(3S)-3-(4-chlorophenyl)-3-methoxypropyl]carbamate
CID 153329637
tert-butyl N-[3-(4-chlorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170831537
tert-butyl N-[2-(4-chlorophenyl)-3-oxopropyl]carbamate
CID 19090869
ethyl 3-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 72970811
tert-butyl N-[(1S)-1-(4-chlorophenyl)ethyl]carbamate
CID 81353770
tert-butyl N-[2-(chloromethylidene)-3-(4-chlorophenyl)butyl]carbamate
CID 173036156
tert-butyl 3-[1-(4-chlorophenyl)ethyl-methylamino]propanoate
CID 115590823
tert-butyl N-[2-[[(4-chlorophenyl)-phenylmethyl]amino]-2-oxoethyl]carbamate
CID 59689146
methyl 2-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 103493270
methyl 2-(3,5-dichlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 146446095
tert-butyl N-[(2S)-1-[[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-1-oxopropan-2-yl]carbamate
CID 95568784
tert-butyl 2-(4-chlorophenyl)propanoate
CID 22592402

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(4-chlorophenyl)ethyl-methylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl 2-[1-(4-chlorophenyl)ethyl-methylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 114242230) is methyl 2-[1-(4-chlorophenyl)ethyl-methylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl 2-[1-(4-chlorophenyl)ethyl-methylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl 2-[1-(4-chlorophenyl)ethyl-methylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)C(CNC(=O)OC(C)(C)C)N(C)C(C)c1ccc(Cl)cc1.
What is the InChIKey of methyl 2-[1-(4-chlorophenyl)ethyl-methylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is YILCBFKXBKTWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN2O4/c1-12(13-7-9-14(19)10-8-13)21(5)15(16(22)24-6)11-20-17(23)25-18(2,3)4/h7-10,12,15H,11H2,1-6H3,(H,20,23).
What are the key properties of methyl 2-[1-(4-chlorophenyl)ethyl-methylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl 2-[1-(4-chlorophenyl)ethyl-methylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 370.88 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(4-chlorophenyl)ethyl-methylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 114242230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).