3-(3-methyl-3-phenylmethoxybutoxy)-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid

C24H31NO6 — CID 146471794

IUPAC3-(3-methyl-3-phenylmethoxybutoxy)-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid
SMILESCN(C(=O)OCc1ccccc1)C(COCCC(C)(C)OCc1ccccc1)C(=O)O
InChIInChI=1S/C24H31NO6/c1-24(2,31-17-20-12-8-5-9-13-20)14-15-29-18-21(22(26)27)25(3)23(28)30-16-19-10-6-4-7-11-19/h4-13,21H,14-18H2,1-3H3,(H,26,27)
InChIKeyLDNRDLJXTFGSGB-UHFFFAOYSA-N
MW429.51 g/mol
LogP4.11
Rot. Bonds12

About 3-(3-methyl-3-phenylmethoxybutoxy)-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid

3-(3-methyl-3-phenylmethoxybutoxy)-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid (PubChem CID 146471794) has the molecular formula C24H31NO6 and a molecular weight of 429.51 g/mol. Its IUPAC name is 3-(3-methyl-3-phenylmethoxybutoxy)-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-(3-methyl-3-phenylmethoxybutoxy)-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid
PubChem CID146471794
Molecular FormulaC24H31NO6
Molecular Weight429.51 g/mol
Exact Mass429.22
IUPAC Name3-(3-methyl-3-phenylmethoxybutoxy)-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid
SMILESCN(C(=O)OCc1ccccc1)C(COCCC(C)(C)OCc1ccccc1)C(=O)O
InChIInChI=1S/C24H31NO6/c1-24(2,31-17-20-12-8-5-9-13-20)14-15-29-18-21(22(26)27)25(3)23(28)30-16-19-10-6-4-7-11-19/h4-13,21H,14-18H2,1-3H3,(H,26,27)
InChIKeyLDNRDLJXTFGSGB-UHFFFAOYSA-N
XLogP4.11
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-prop-2-enoxypropanoic acid
CID 163364384
(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid
CID 158253839
lithium;hydride;(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid
CID 174145351
(2R)-6-amino-2-[methyl(phenylmethoxycarbonyl)amino]hexanoic acid
CID 162974941
benzyl N-(3,3-dimethylbutan-2-yl)-N-methylcarbamate
CID 130159197
2-[methyl(phenylmethoxycarbonyl)amino]-4-oxo-4-(2,2,2-trichloroethoxy)butanoic acid
CID 163146300
4-ethylsulfanyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid
CID 116504420
(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-4-[(R)-methylsulfinyl]butanoic acid
CID 11088297
3-(4-fluorophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid
CID 22065911
(3S)-3-[methyl(phenylmethoxycarbonyl)amino]-4-oxo-4-phenylmethoxybutanoic acid
CID 91613771
2-[2-aminoethyl(phenylmethoxycarbonyl)amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid
CID 175532649
benzyl N-(2,2-dimethylpropyl)-N-methylcarbamate
CID 110669345

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-3-phenylmethoxybutoxy)-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid?
The IUPAC name of 3-(3-methyl-3-phenylmethoxybutoxy)-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid (CID 146471794) is 3-(3-methyl-3-phenylmethoxybutoxy)-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid.
What is the SMILES notation for 3-(3-methyl-3-phenylmethoxybutoxy)-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid?
The canonical SMILES for 3-(3-methyl-3-phenylmethoxybutoxy)-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid is CN(C(=O)OCc1ccccc1)C(COCCC(C)(C)OCc1ccccc1)C(=O)O.
What is the InChIKey of 3-(3-methyl-3-phenylmethoxybutoxy)-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid?
The InChIKey is LDNRDLJXTFGSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO6/c1-24(2,31-17-20-12-8-5-9-13-20)14-15-29-18-21(22(26)27)25(3)23(28)30-16-19-10-6-4-7-11-19/h4-13,21H,14-18H2,1-3H3,(H,26,27).
What are the key properties of 3-(3-methyl-3-phenylmethoxybutoxy)-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid?
3-(3-methyl-3-phenylmethoxybutoxy)-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid has a molecular weight of 429.51 g/mol, XLogP of 4.11, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-3-phenylmethoxybutoxy)-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid is sourced from PubChem (CID 146471794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).