butyl (2S)-3-(4-methoxyphenyl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]propanoate

C25H38N2O6 — CID 10528045

IUPACbutyl (2S)-3-(4-methoxyphenyl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]propanoate
SMILESCCCCOC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)C1(NC(=O)OC(C)(C)C)CCCC1
InChIInChI=1S/C25H38N2O6/c1-6-7-16-32-21(28)20(17-18-10-12-19(31-5)13-11-18)26-22(29)25(14-8-9-15-25)27-23(30)33-24(2,3)4/h10-13,20H,6-9,14-17H2,1-5H3,(H,26,29)(H,27,30)/t20-/m0/s1
InChIKeyOESRSIJJOHQTTO-FQEVSTJZSA-N
MW462.59 g/mol
LogP3.90
Rot. Bonds10

About butyl (2S)-3-(4-methoxyphenyl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]propanoate

butyl (2S)-3-(4-methoxyphenyl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]propanoate (PubChem CID 10528045) has the molecular formula C25H38N2O6 and a molecular weight of 462.59 g/mol. Its IUPAC name is butyl (2S)-3-(4-methoxyphenyl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]propanoate.

Molecular Properties

Compound Namebutyl (2S)-3-(4-methoxyphenyl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]propanoate
PubChem CID10528045
Molecular FormulaC25H38N2O6
Molecular Weight462.59 g/mol
Exact Mass462.27
IUPAC Namebutyl (2S)-3-(4-methoxyphenyl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]propanoate
SMILESCCCCOC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)C1(NC(=O)OC(C)(C)C)CCCC1
InChIInChI=1S/C25H38N2O6/c1-6-7-16-32-21(28)20(17-18-10-12-19(31-5)13-11-18)26-22(29)25(14-8-9-15-25)27-23(30)33-24(2,3)4/h10-13,20H,6-9,14-17H2,1-5H3,(H,26,29)(H,27,30)/t20-/m0/s1
InChIKeyOESRSIJJOHQTTO-FQEVSTJZSA-N
XLogP3.90
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-3-(4-methoxyphenyl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]propanoate
CID 10598956
butyl (2S)-2-[(1-aminocyclopentanecarbonyl)amino]-3-(4-methoxyphenyl)propanoate
CID 10737366
butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 71223995
methyl (2S)-2-[[1-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohexanecarbonyl]amino]-3-phenylpropanoate
CID 10650658
tert-butyl N-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 140888192
butyl (2S)-3-(4-hydroxyphenyl)-2-[[1-[[(2S)-3-methyl-2-(2-morpholin-4-ylacetyl)sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]propanoate
CID 11801588
[2-(diethylamino)-2-oxoethyl] (2S)-3-(4-methoxyphenyl)-2-[[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]propanoate
CID 10650023
(3S,4S)-3-[(2S)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-4-methyloctanoic acid
CID 70881919
methyl 3-(4-ethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 74956667
methyl 3-(4-aminophenyl)-2-[[1-[(4-methoxyphenyl)methyl]cyclopentanecarbonyl]amino]propanoate
CID 22660165
(2S)-2-[(1-aminocyclopentanecarbonyl)amino]-3-(4-methoxyphenyl)propanoic acid
CID 139663590
(4-methoxyphenyl)methyl (2R)-3-[4-((18F)fluoromethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 71476690

Frequently Asked Questions

What is the IUPAC name of butyl (2S)-3-(4-methoxyphenyl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]propanoate?
The IUPAC name of butyl (2S)-3-(4-methoxyphenyl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]propanoate (CID 10528045) is butyl (2S)-3-(4-methoxyphenyl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]propanoate.
What is the SMILES notation for butyl (2S)-3-(4-methoxyphenyl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]propanoate?
The canonical SMILES for butyl (2S)-3-(4-methoxyphenyl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]propanoate is CCCCOC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)C1(NC(=O)OC(C)(C)C)CCCC1.
What is the InChIKey of butyl (2S)-3-(4-methoxyphenyl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]propanoate?
The InChIKey is OESRSIJJOHQTTO-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H38N2O6/c1-6-7-16-32-21(28)20(17-18-10-12-19(31-5)13-11-18)26-22(29)25(14-8-9-15-25)27-23(30)33-24(2,3)4/h10-13,20H,6-9,14-17H2,1-5H3,(H,26,29)(H,27,30)/t20-/m0/s1.
What are the key properties of butyl (2S)-3-(4-methoxyphenyl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]propanoate?
butyl (2S)-3-(4-methoxyphenyl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]propanoate has a molecular weight of 462.59 g/mol, XLogP of 3.90, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S)-3-(4-methoxyphenyl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]propanoate is sourced from PubChem (CID 10528045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).