butyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-methoxyphenyl)propanoate

C21H33NO6 — CID 139916693

IUPACbutyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-methoxyphenyl)propanoate
SMILESCCCCOC(=O)[C@H](Cc1ccc(OC)cc1)N(COC)C(=O)OC(C)(C)C
InChIInChI=1S/C21H33NO6/c1-7-8-13-27-19(23)18(14-16-9-11-17(26-6)12-10-16)22(15-25-5)20(24)28-21(2,3)4/h9-12,18H,7-8,13-15H2,1-6H3/t18-/m0/s1
InChIKeyREGANOSIGIAOCN-SFHVURJKSA-N
MW395.50 g/mol
LogP3.79
Rot. Bonds10

About butyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-methoxyphenyl)propanoate

butyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-methoxyphenyl)propanoate (PubChem CID 139916693) has the molecular formula C21H33NO6 and a molecular weight of 395.50 g/mol. Its IUPAC name is butyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Namebutyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-methoxyphenyl)propanoate
PubChem CID139916693
Molecular FormulaC21H33NO6
Molecular Weight395.50 g/mol
Exact Mass395.23
IUPAC Namebutyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-methoxyphenyl)propanoate
SMILESCCCCOC(=O)[C@H](Cc1ccc(OC)cc1)N(COC)C(=O)OC(C)(C)C
InChIInChI=1S/C21H33NO6/c1-7-8-13-27-19(23)18(14-16-9-11-17(26-6)12-10-16)22(15-25-5)20(24)28-21(2,3)4/h9-12,18H,7-8,13-15H2,1-6H3/t18-/m0/s1
InChIKeyREGANOSIGIAOCN-SFHVURJKSA-N
XLogP3.79
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

butyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 139916788
tert-butyl (2S)-3-(4-fluorophenyl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 139916700
benzyl (2R)-2-[(2-ethoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-methoxyphenyl)propanoate
CID 57276308
ethyl (2S)-4-[ethoxycarbonyl-[(4-methoxyphenyl)methyl]amino]-2-[2-methoxyethoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate
CID 25199035
tert-butyl 4-[(2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-[(2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]propanoyl]oxybutoxy]-3-oxopropyl]imidazole-1-carboxylate
CID 139983451
2-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 174758174
2-methylpropyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
CID 139916789
propyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate
CID 139916687
tert-butyl 3-[(2S)-3-ethoxy-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxopropyl]indole-1-carboxylate
CID 11751900
butyl (2S)-3-(4-methoxyphenyl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]propanoate
CID 10528045
methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate
CID 73236163
3-(4-ethoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 163151307

Frequently Asked Questions

What is the IUPAC name of butyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-methoxyphenyl)propanoate?
The IUPAC name of butyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-methoxyphenyl)propanoate (CID 139916693) is butyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-methoxyphenyl)propanoate.
What is the SMILES notation for butyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-methoxyphenyl)propanoate?
The canonical SMILES for butyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-methoxyphenyl)propanoate is CCCCOC(=O)[C@H](Cc1ccc(OC)cc1)N(COC)C(=O)OC(C)(C)C.
What is the InChIKey of butyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-methoxyphenyl)propanoate?
The InChIKey is REGANOSIGIAOCN-SFHVURJKSA-N. The full InChI is InChI=1S/C21H33NO6/c1-7-8-13-27-19(23)18(14-16-9-11-17(26-6)12-10-16)22(15-25-5)20(24)28-21(2,3)4/h9-12,18H,7-8,13-15H2,1-6H3/t18-/m0/s1.
What are the key properties of butyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-methoxyphenyl)propanoate?
butyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-methoxyphenyl)propanoate has a molecular weight of 395.50 g/mol, XLogP of 3.79, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 139916693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).