pentan-3-yl (2S)-3-(3,4-dimethoxyphenyl)-2-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)propanoate

C25H34N2O6 — CID 71665204

IUPACpentan-3-yl (2S)-3-(3,4-dimethoxyphenyl)-2-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)propanoate
SMILESCCC(CC)OC(=O)[C@](C)(Cc1ccc(OC)c(OC)c1)NNC(=O)OCc1ccccc1
InChIInChI=1S/C25H34N2O6/c1-6-20(7-2)33-23(28)25(3,16-19-13-14-21(30-4)22(15-19)31-5)27-26-24(29)32-17-18-11-9-8-10-12-18/h8-15,20,27H,6-7,16-17H2,1-5H3,(H,26,29)/t25-/m0/s1
InChIKeyGJKACVYKIISCJT-VWLOTQADSA-N
MW458.56 g/mol
LogP4.17
Rot. Bonds12

About pentan-3-yl (2S)-3-(3,4-dimethoxyphenyl)-2-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)propanoate

pentan-3-yl (2S)-3-(3,4-dimethoxyphenyl)-2-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)propanoate (PubChem CID 71665204) has the molecular formula C25H34N2O6 and a molecular weight of 458.56 g/mol. Its IUPAC name is pentan-3-yl (2S)-3-(3,4-dimethoxyphenyl)-2-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)propanoate.

Molecular Properties

Compound Namepentan-3-yl (2S)-3-(3,4-dimethoxyphenyl)-2-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)propanoate
PubChem CID71665204
Molecular FormulaC25H34N2O6
Molecular Weight458.56 g/mol
Exact Mass458.24
IUPAC Namepentan-3-yl (2S)-3-(3,4-dimethoxyphenyl)-2-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)propanoate
SMILESCCC(CC)OC(=O)[C@](C)(Cc1ccc(OC)c(OC)c1)NNC(=O)OCc1ccccc1
InChIInChI=1S/C25H34N2O6/c1-6-20(7-2)33-23(28)25(3,16-19-13-14-21(30-4)22(15-19)31-5)27-26-24(29)32-17-18-11-9-8-10-12-18/h8-15,20,27H,6-7,16-17H2,1-5H3,(H,26,29)/t25-/m0/s1
InChIKeyGJKACVYKIISCJT-VWLOTQADSA-N
XLogP4.17
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

benzhydryl (2S)-3-[3,4-bis[bis(phenylmethoxy)phosphoryloxy]phenyl]-2-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)propanoate
CID 131737187
3-(3,4-dihydroxyphenyl)-2-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)propanoic acid
CID 121282456
benzyl (2S)-3-(4-hydroxy-3-phenylmethoxyphenyl)-2-methyl-2-[2-[4-(phenylmethoxycarbonylamino)butanoyl]hydrazinyl]propanoate
CID 165117038
methyl (2R)-2-methyl-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 140762631
methyl 3-(3,4-dimethoxyphenyl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 73319978
benzyl (2S)-3-[4-bis(phenylmethoxy)phosphoryloxy-3-phenylmethoxyphenyl]-2-methyl-2-[2-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]hydrazinyl]propanoate
CID 165116983
(2S)-3-(3,4-dihydroxyphenyl)-2-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)propanoic acid;oxolane
CID 131737186
2-[(3,4-dimethoxyphenyl)methyl]-3-ethoxy-2-methyl-3-oxopropanoic acid
CID 103973824
2-acetamido-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid
CID 4990870
benzyl (2S)-3,3-dimethyl-2-(pentan-3-yloxycarbonylamino)butanoate
CID 10497026
ethyl 3-(3,4-dimethoxyphenyl)-2-hydroxy-2-methylpropanoate
CID 18987060
benzyl N-[(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 11733270

Frequently Asked Questions

What is the IUPAC name of pentan-3-yl (2S)-3-(3,4-dimethoxyphenyl)-2-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)propanoate?
The IUPAC name of pentan-3-yl (2S)-3-(3,4-dimethoxyphenyl)-2-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)propanoate (CID 71665204) is pentan-3-yl (2S)-3-(3,4-dimethoxyphenyl)-2-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)propanoate.
What is the SMILES notation for pentan-3-yl (2S)-3-(3,4-dimethoxyphenyl)-2-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)propanoate?
The canonical SMILES for pentan-3-yl (2S)-3-(3,4-dimethoxyphenyl)-2-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)propanoate is CCC(CC)OC(=O)[C@](C)(Cc1ccc(OC)c(OC)c1)NNC(=O)OCc1ccccc1.
What is the InChIKey of pentan-3-yl (2S)-3-(3,4-dimethoxyphenyl)-2-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)propanoate?
The InChIKey is GJKACVYKIISCJT-VWLOTQADSA-N. The full InChI is InChI=1S/C25H34N2O6/c1-6-20(7-2)33-23(28)25(3,16-19-13-14-21(30-4)22(15-19)31-5)27-26-24(29)32-17-18-11-9-8-10-12-18/h8-15,20,27H,6-7,16-17H2,1-5H3,(H,26,29)/t25-/m0/s1.
What are the key properties of pentan-3-yl (2S)-3-(3,4-dimethoxyphenyl)-2-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)propanoate?
pentan-3-yl (2S)-3-(3,4-dimethoxyphenyl)-2-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)propanoate has a molecular weight of 458.56 g/mol, XLogP of 4.17, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-3-yl (2S)-3-(3,4-dimethoxyphenyl)-2-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)propanoate is sourced from PubChem (CID 71665204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).