methyl (3S)-3-[[2-[methoxy(methyl)amino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-methoxyphenyl)propanoate

C20H30N2O7 — CID 101118469

IUPACmethyl (3S)-3-[[2-[methoxy(methyl)amino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-methoxyphenyl)propanoate
SMILESCOC(=O)C[C@@H](c1ccc(OC)cc1)N(CC(=O)N(C)OC)C(=O)OC(C)(C)C
InChIInChI=1S/C20H30N2O7/c1-20(2,3)29-19(25)22(13-17(23)21(4)28-7)16(12-18(24)27-6)14-8-10-15(26-5)11-9-14/h8-11,16H,12-13H2,1-7H3/t16-/m0/s1
InChIKeyUOCDDMHMKTWKPK-INIZCTEOSA-N
MW410.47 g/mol
LogP2.56
Rot. Bonds8

About methyl (3S)-3-[[2-[methoxy(methyl)amino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-methoxyphenyl)propanoate

methyl (3S)-3-[[2-[methoxy(methyl)amino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-methoxyphenyl)propanoate (PubChem CID 101118469) has the molecular formula C20H30N2O7 and a molecular weight of 410.47 g/mol. Its IUPAC name is methyl (3S)-3-[[2-[methoxy(methyl)amino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[[2-[methoxy(methyl)amino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-methoxyphenyl)propanoate
PubChem CID101118469
Molecular FormulaC20H30N2O7
Molecular Weight410.47 g/mol
Exact Mass410.21
IUPAC Namemethyl (3S)-3-[[2-[methoxy(methyl)amino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-methoxyphenyl)propanoate
SMILESCOC(=O)C[C@@H](c1ccc(OC)cc1)N(CC(=O)N(C)OC)C(=O)OC(C)(C)C
InChIInChI=1S/C20H30N2O7/c1-20(2,3)29-19(25)22(13-17(23)21(4)28-7)16(12-18(24)27-6)14-8-10-15(26-5)11-9-14/h8-11,16H,12-13H2,1-7H3/t16-/m0/s1
InChIKeyUOCDDMHMKTWKPK-INIZCTEOSA-N
XLogP2.56
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(4-methoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoic acid
CID 156534933
(2S)-2-[[(2S)-2-(4-methoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoic acid
CID 156534930
3-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid
CID 175494223
methyl 3-(diethylamino)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoate
CID 101356132
ethyl 3-(4-methoxyphenyl)-3-[methyl(prop-2-ynyl)amino]propanoate
CID 24987636
1-(4-methoxyphenyl)-N,N,3,3-tetramethylbutan-1-amine
CID 58442303
tert-butyl N-[3-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]propyl]-N-methylcarbamate
CID 73056972
methyl 3-(dimethylamino)-3-(3-methoxyphenyl)propanoate
CID 116910243
methyl 3-(dimethylamino)-3-(4-propan-2-ylphenyl)propanoate
CID 116910166
tert-butyl N-[(3R)-1-[methoxy(methyl)amino]-4-methyl-1-oxopentan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 24824435
tert-butyl N-[(R)-deuterio(phenyl)methyl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]carbamate
CID 136864069
[4-[1-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxypropyl]phenyl] N,N-dimethylcarbamate
CID 68819415

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[[2-[methoxy(methyl)amino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-methoxyphenyl)propanoate?
The IUPAC name of methyl (3S)-3-[[2-[methoxy(methyl)amino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-methoxyphenyl)propanoate (CID 101118469) is methyl (3S)-3-[[2-[methoxy(methyl)amino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-methoxyphenyl)propanoate.
What is the SMILES notation for methyl (3S)-3-[[2-[methoxy(methyl)amino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-methoxyphenyl)propanoate?
The canonical SMILES for methyl (3S)-3-[[2-[methoxy(methyl)amino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-methoxyphenyl)propanoate is COC(=O)C[C@@H](c1ccc(OC)cc1)N(CC(=O)N(C)OC)C(=O)OC(C)(C)C.
What is the InChIKey of methyl (3S)-3-[[2-[methoxy(methyl)amino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-methoxyphenyl)propanoate?
The InChIKey is UOCDDMHMKTWKPK-INIZCTEOSA-N. The full InChI is InChI=1S/C20H30N2O7/c1-20(2,3)29-19(25)22(13-17(23)21(4)28-7)16(12-18(24)27-6)14-8-10-15(26-5)11-9-14/h8-11,16H,12-13H2,1-7H3/t16-/m0/s1.
What are the key properties of methyl (3S)-3-[[2-[methoxy(methyl)amino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-methoxyphenyl)propanoate?
methyl (3S)-3-[[2-[methoxy(methyl)amino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-methoxyphenyl)propanoate has a molecular weight of 410.47 g/mol, XLogP of 2.56, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[[2-[methoxy(methyl)amino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 101118469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).