3-[4-(dimethylcarbamoyloxy)-2-(methoxymethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C19H28N2O8 — CID 68819983

IUPAC3-[4-(dimethylcarbamoyloxy)-2-(methoxymethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCOCOc1cc(OC(=O)N(C)C)ccc1C(CC(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H28N2O8/c1-19(2,3)29-17(24)20-14(10-16(22)23)13-8-7-12(28-18(25)21(4)5)9-15(13)27-11-26-6/h7-9,14H,10-11H2,1-6H3,(H,20,24)(H,22,23)
InChIKeyMSVHQJPXQHABLO-UHFFFAOYSA-N
MW412.44 g/mol
LogP2.77
Rot. Bonds8

About 3-[4-(dimethylcarbamoyloxy)-2-(methoxymethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-[4-(dimethylcarbamoyloxy)-2-(methoxymethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 68819983) has the molecular formula C19H28N2O8 and a molecular weight of 412.44 g/mol. Its IUPAC name is 3-[4-(dimethylcarbamoyloxy)-2-(methoxymethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-[4-(dimethylcarbamoyloxy)-2-(methoxymethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID68819983
Molecular FormulaC19H28N2O8
Molecular Weight412.44 g/mol
Exact Mass412.18
IUPAC Name3-[4-(dimethylcarbamoyloxy)-2-(methoxymethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCOCOc1cc(OC(=O)N(C)C)ccc1C(CC(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H28N2O8/c1-19(2,3)29-17(24)20-14(10-16(22)23)13-8-7-12(28-18(25)21(4)5)9-15(13)27-11-26-6/h7-9,14H,10-11H2,1-6H3,(H,20,24)(H,22,23)
InChIKeyMSVHQJPXQHABLO-UHFFFAOYSA-N
XLogP2.77
TPSA123.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-(2-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 44630853
[3-hydroxy-4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfanylphenoxy)propyl]phenyl] N,N-dimethylcarbamate
CID 90814167
[4-[(1S)-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl] N,N-dimethylcarbamate
CID 90918476
(3R)-3-(4-ethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7062318
tert-butyl N-[2-amino-1-(2,4-dimethoxyphenyl)ethyl]carbamate
CID 24688569
[3-[3-(4-fluorophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl] N,N-dimethylcarbamate
CID 90820092
(3R)-3-(2,4-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7015494
[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl] N,N-dimethylcarbamate
CID 10860245
(3S)-3-(3,4-dimethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7010139
(3S)-3-(1,3-dimethylpyrazol-4-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 83089458
(3R)-3-(4-methoxy-3-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 103667597
3-(2-bromo-5-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 103846095

Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylcarbamoyloxy)-2-(methoxymethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-[4-(dimethylcarbamoyloxy)-2-(methoxymethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 68819983) is 3-[4-(dimethylcarbamoyloxy)-2-(methoxymethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-[4-(dimethylcarbamoyloxy)-2-(methoxymethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-[4-(dimethylcarbamoyloxy)-2-(methoxymethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is COCOc1cc(OC(=O)N(C)C)ccc1C(CC(=O)O)NC(=O)OC(C)(C)C.
What is the InChIKey of 3-[4-(dimethylcarbamoyloxy)-2-(methoxymethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is MSVHQJPXQHABLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O8/c1-19(2,3)29-17(24)20-14(10-16(22)23)13-8-7-12(28-18(25)21(4)5)9-15(13)27-11-26-6/h7-9,14H,10-11H2,1-6H3,(H,20,24)(H,22,23).
What are the key properties of 3-[4-(dimethylcarbamoyloxy)-2-(methoxymethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-[4-(dimethylcarbamoyloxy)-2-(methoxymethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 412.44 g/mol, XLogP of 2.77, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylcarbamoyloxy)-2-(methoxymethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 68819983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).