propyl (2S)-3-(3,4-dimethoxyphenyl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate

C22H35NO7 — CID 139916801

IUPACpropyl (2S)-3-(3,4-dimethoxyphenyl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate
SMILESCCCOC(=O)[C@](C)(Cc1ccc(OC)c(OC)c1)N(COC)C(=O)OC(C)(C)C
InChIInChI=1S/C22H35NO7/c1-9-12-29-19(24)22(5,23(15-26-6)20(25)30-21(2,3)4)14-16-10-11-17(27-7)18(13-16)28-8/h10-11,13H,9,12,14-15H2,1-8H3/t22-/m0/s1
InChIKeyWWEHPKCAIZZCSP-QFIPXVFZSA-N
MW425.52 g/mol
LogP3.80
Rot. Bonds10

About propyl (2S)-3-(3,4-dimethoxyphenyl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate

propyl (2S)-3-(3,4-dimethoxyphenyl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate (PubChem CID 139916801) has the molecular formula C22H35NO7 and a molecular weight of 425.52 g/mol. Its IUPAC name is propyl (2S)-3-(3,4-dimethoxyphenyl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate.

Molecular Properties

Compound Namepropyl (2S)-3-(3,4-dimethoxyphenyl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate
PubChem CID139916801
Molecular FormulaC22H35NO7
Molecular Weight425.52 g/mol
Exact Mass425.24
IUPAC Namepropyl (2S)-3-(3,4-dimethoxyphenyl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate
SMILESCCCOC(=O)[C@](C)(Cc1ccc(OC)c(OC)c1)N(COC)C(=O)OC(C)(C)C
InChIInChI=1S/C22H35NO7/c1-9-12-29-19(24)22(5,23(15-26-6)20(25)30-21(2,3)4)14-16-10-11-17(27-7)18(13-16)28-8/h10-11,13H,9,12,14-15H2,1-8H3/t22-/m0/s1
InChIKeyWWEHPKCAIZZCSP-QFIPXVFZSA-N
XLogP3.80
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.52
LogP ≤ 53.80
H-Bond Donors ≤ 50
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

propyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpentanoate
CID 139916811
4-[(2S)-3-[4-(methoxymethoxy)phenyl]-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoyl]oxybutyl (2S)-3-[4-(methoxymethoxy)phenyl]-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate
CID 139983445
3-(2-hydroxyphenyl)propyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-phenylpropanoate
CID 102024392
2-(2-hydroxyphenyl)ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylhexanoate
CID 139978763
ethyl 3-(3,4-dimethoxyphenyl)-2-hydroxy-2-methylpropanoate
CID 18987060
2-[(3,4-dimethoxyphenyl)methyl]-3-ethoxy-2-methyl-3-oxopropanoic acid
CID 103973824
tert-butyl N-[1-[4-(2-aminoethoxy)-3-methoxyphenyl]propan-2-yl]-N-methylcarbamate
CID 134426854
2-amino-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid
CID 3831656
tert-butyl N-[(3-methoxy-4-propoxyphenyl)methyl]carbamate
CID 54777005
3-[1-(3,4-dimethoxyphenyl)-2-methylpropan-2-yl]-1-hydroxy-1-methylurea
CID 15675512
2-(aminomethyl)-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid;hydrochloride
CID 154832939
tert-butyl 3-[3-methoxy-4-(trideuteriomethoxy)phenyl]propyl carbonate
CID 58030518

Frequently Asked Questions

What is the IUPAC name of propyl (2S)-3-(3,4-dimethoxyphenyl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate?
The IUPAC name of propyl (2S)-3-(3,4-dimethoxyphenyl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate (CID 139916801) is propyl (2S)-3-(3,4-dimethoxyphenyl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate.
What is the SMILES notation for propyl (2S)-3-(3,4-dimethoxyphenyl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate?
The canonical SMILES for propyl (2S)-3-(3,4-dimethoxyphenyl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate is CCCOC(=O)[C@](C)(Cc1ccc(OC)c(OC)c1)N(COC)C(=O)OC(C)(C)C.
What is the InChIKey of propyl (2S)-3-(3,4-dimethoxyphenyl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate?
The InChIKey is WWEHPKCAIZZCSP-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H35NO7/c1-9-12-29-19(24)22(5,23(15-26-6)20(25)30-21(2,3)4)14-16-10-11-17(27-7)18(13-16)28-8/h10-11,13H,9,12,14-15H2,1-8H3/t22-/m0/s1.
What are the key properties of propyl (2S)-3-(3,4-dimethoxyphenyl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate?
propyl (2S)-3-(3,4-dimethoxyphenyl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate has a molecular weight of 425.52 g/mol, XLogP of 3.80, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (2S)-3-(3,4-dimethoxyphenyl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate is sourced from PubChem (CID 139916801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).