butyl (2S,3R)-2-hydroxy-5-(4-methoxyphenoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

C21H33NO7 — CID 102520689

IUPACbutyl (2S,3R)-2-hydroxy-5-(4-methoxyphenoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCCCCOC(=O)[C@@H](O)[C@@H](CCOc1ccc(OC)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H33NO7/c1-6-7-13-28-19(24)18(23)17(22-20(25)29-21(2,3)4)12-14-27-16-10-8-15(26-5)9-11-16/h8-11,17-18,23H,6-7,12-14H2,1-5H3,(H,22,25)/t17-,18+/m1/s1
InChIKeyKEBMVDHXWRIDCL-MSOLQXFVSA-N
MW411.50 g/mol
LogP3.06
Rot. Bonds11

About butyl (2S,3R)-2-hydroxy-5-(4-methoxyphenoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

butyl (2S,3R)-2-hydroxy-5-(4-methoxyphenoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 102520689) has the molecular formula C21H33NO7 and a molecular weight of 411.50 g/mol. Its IUPAC name is butyl (2S,3R)-2-hydroxy-5-(4-methoxyphenoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

Compound Namebutyl (2S,3R)-2-hydroxy-5-(4-methoxyphenoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
PubChem CID102520689
Molecular FormulaC21H33NO7
Molecular Weight411.50 g/mol
Exact Mass411.23
IUPAC Namebutyl (2S,3R)-2-hydroxy-5-(4-methoxyphenoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCCCCOC(=O)[C@@H](O)[C@@H](CCOc1ccc(OC)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H33NO7/c1-6-7-13-28-19(24)18(23)17(22-20(25)29-21(2,3)4)12-14-27-16-10-8-15(26-5)9-11-16/h8-11,17-18,23H,6-7,12-14H2,1-5H3,(H,22,25)/t17-,18+/m1/s1
InChIKeyKEBMVDHXWRIDCL-MSOLQXFVSA-N
XLogP3.06
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze butyl (2S,3R)-2-hydroxy-5-(4-methoxyphenoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate with MolForge

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Related Compounds

ethyl 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 22662602
tert-butyl N-[1,3-dihydroxy-5-(4-pentoxyphenyl)pent-4-en-2-yl]carbamate
CID 123419275
methyl (2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate
CID 139813710
methyl 2-amino-4-(4-methoxyphenoxy)butanoate
CID 63041427
tert-butyl N-[2-[4-(4-methoxyphenyl)phenoxy]ethyl]carbamate
CID 139950407
4-O-butyl 1-O-methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 118190807
icosyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 171611758
butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 71223995
butyl (2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 166507013
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-octadecoxyphenyl)propanoic acid
CID 10554304
(2S)-3-(4-dodecoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 164575720
ethyl (2S)-5-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 141145453

Frequently Asked Questions

What is the IUPAC name of butyl (2S,3R)-2-hydroxy-5-(4-methoxyphenoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The IUPAC name of butyl (2S,3R)-2-hydroxy-5-(4-methoxyphenoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 102520689) is butyl (2S,3R)-2-hydroxy-5-(4-methoxyphenoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.
What is the SMILES notation for butyl (2S,3R)-2-hydroxy-5-(4-methoxyphenoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The canonical SMILES for butyl (2S,3R)-2-hydroxy-5-(4-methoxyphenoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is CCCCOC(=O)[C@@H](O)[C@@H](CCOc1ccc(OC)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of butyl (2S,3R)-2-hydroxy-5-(4-methoxyphenoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The InChIKey is KEBMVDHXWRIDCL-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H33NO7/c1-6-7-13-28-19(24)18(23)17(22-20(25)29-21(2,3)4)12-14-27-16-10-8-15(26-5)9-11-16/h8-11,17-18,23H,6-7,12-14H2,1-5H3,(H,22,25)/t17-,18+/m1/s1.
What are the key properties of butyl (2S,3R)-2-hydroxy-5-(4-methoxyphenoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
butyl (2S,3R)-2-hydroxy-5-(4-methoxyphenoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 411.50 g/mol, XLogP of 3.06, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S,3R)-2-hydroxy-5-(4-methoxyphenoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 102520689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).