methyl 2-(3,4-dichlorophenyl)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetate

C17H24Cl2N2O4 — CID 169115979

IUPACmethyl 2-(3,4-dichlorophenyl)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetate
SMILESCOC(=O)C(NC[C@@H](C)NC(=O)OC(C)(C)C)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H24Cl2N2O4/c1-10(21-16(23)25-17(2,3)4)9-20-14(15(22)24-5)11-6-7-12(18)13(19)8-11/h6-8,10,14,20H,9H2,1-5H3,(H,21,23)/t10-,14?/m1/s1
InChIKeyJRQMIQBEFJPWGT-IAPIXIRKSA-N
MW391.30 g/mol
LogP3.71
Rot. Bonds6

About methyl 2-(3,4-dichlorophenyl)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetate

methyl 2-(3,4-dichlorophenyl)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetate (PubChem CID 169115979) has the molecular formula C17H24Cl2N2O4 and a molecular weight of 391.30 g/mol. Its IUPAC name is methyl 2-(3,4-dichlorophenyl)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-(3,4-dichlorophenyl)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetate
PubChem CID169115979
Molecular FormulaC17H24Cl2N2O4
Molecular Weight391.30 g/mol
Exact Mass390.11
IUPAC Namemethyl 2-(3,4-dichlorophenyl)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetate
SMILESCOC(=O)C(NC[C@@H](C)NC(=O)OC(C)(C)C)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H24Cl2N2O4/c1-10(21-16(23)25-17(2,3)4)9-20-14(15(22)24-5)11-6-7-12(18)13(19)8-11/h6-8,10,14,20H,9H2,1-5H3,(H,21,23)/t10-,14?/m1/s1
InChIKeyJRQMIQBEFJPWGT-IAPIXIRKSA-N
XLogP3.71
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.30
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-(3,4-dichlorophenyl)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetate with MolForge

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Related Compounds

methyl 2-(4-bromophenyl)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetate
CID 169115192
tert-butyl N-[(1S)-1-(3,4-dichlorophenyl)-3-hydroxypropyl]carbamate
CID 27281740
tert-butyl N-[1-(3,4-dichlorophenyl)-2-oxoethyl]carbamate
CID 147574745
(2S)-2-(3-chloro-4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 90178572
tert-butyl N-[1-[1-(2,4-dichlorophenyl)propylamino]propan-2-yl]carbamate
CID 107247740
tert-butyl N-[1-(3,4-dichlorophenyl)ethylamino]carbamate
CID 107236972
tert-butyl N-[2-(3,4-dichlorophenyl)-5-hydroxyhexyl]carbamate
CID 57151426
tert-butyl N-[1-[1-(3-fluoro-4-methoxyphenyl)ethylamino]propan-2-yl]carbamate
CID 102794740
tert-butyl N-[(1S)-2-amino-1-(4-chloro-3-fluorophenyl)-2-oxoethyl]carbamate
CID 178028591
methyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]hexanoate
CID 162512524
methyl 2-(3,4-dichlorophenyl)propanoate
CID 11402033
tert-butyl N-[1-(2-chlorophenyl)propan-2-yl]carbamate
CID 63789387

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,4-dichlorophenyl)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetate?
The IUPAC name of methyl 2-(3,4-dichlorophenyl)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetate (CID 169115979) is methyl 2-(3,4-dichlorophenyl)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetate.
What is the SMILES notation for methyl 2-(3,4-dichlorophenyl)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetate?
The canonical SMILES for methyl 2-(3,4-dichlorophenyl)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetate is COC(=O)C(NC[C@@H](C)NC(=O)OC(C)(C)C)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of methyl 2-(3,4-dichlorophenyl)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetate?
The InChIKey is JRQMIQBEFJPWGT-IAPIXIRKSA-N. The full InChI is InChI=1S/C17H24Cl2N2O4/c1-10(21-16(23)25-17(2,3)4)9-20-14(15(22)24-5)11-6-7-12(18)13(19)8-11/h6-8,10,14,20H,9H2,1-5H3,(H,21,23)/t10-,14?/m1/s1.
What are the key properties of methyl 2-(3,4-dichlorophenyl)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetate?
methyl 2-(3,4-dichlorophenyl)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetate has a molecular weight of 391.30 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,4-dichlorophenyl)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetate is sourced from PubChem (CID 169115979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).