tert-butyl (3R,4S)-3-methoxy-5-methyl-4-[methyl(phenylmethoxycarbonyl)amino]hexanoate

C21H33NO5 — CID 10523771

IUPACtert-butyl (3R,4S)-3-methoxy-5-methyl-4-[methyl(phenylmethoxycarbonyl)amino]hexanoate
SMILESCO[C@H](CC(=O)OC(C)(C)C)[C@H](C(C)C)N(C)C(=O)OCc1ccccc1
InChIInChI=1S/C21H33NO5/c1-15(2)19(17(25-7)13-18(23)27-21(3,4)5)22(6)20(24)26-14-16-11-9-8-10-12-16/h8-12,15,17,19H,13-14H2,1-7H3/t17-,19+/m1/s1
InChIKeyRHSLHKPSUHBBTQ-MJGOQNOKSA-N
MW379.50 g/mol
LogP4.03
Rot. Bonds8

About tert-butyl (3R,4S)-3-methoxy-5-methyl-4-[methyl(phenylmethoxycarbonyl)amino]hexanoate

tert-butyl (3R,4S)-3-methoxy-5-methyl-4-[methyl(phenylmethoxycarbonyl)amino]hexanoate (PubChem CID 10523771) has the molecular formula C21H33NO5 and a molecular weight of 379.50 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-methoxy-5-methyl-4-[methyl(phenylmethoxycarbonyl)amino]hexanoate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-3-methoxy-5-methyl-4-[methyl(phenylmethoxycarbonyl)amino]hexanoate
PubChem CID10523771
Molecular FormulaC21H33NO5
Molecular Weight379.50 g/mol
Exact Mass379.24
IUPAC Nametert-butyl (3R,4S)-3-methoxy-5-methyl-4-[methyl(phenylmethoxycarbonyl)amino]hexanoate
SMILESCO[C@H](CC(=O)OC(C)(C)C)[C@H](C(C)C)N(C)C(=O)OCc1ccccc1
InChIInChI=1S/C21H33NO5/c1-15(2)19(17(25-7)13-18(23)27-21(3,4)5)22(6)20(24)26-14-16-11-9-8-10-12-16/h8-12,15,17,19H,13-14H2,1-7H3/t17-,19+/m1/s1
InChIKeyRHSLHKPSUHBBTQ-MJGOQNOKSA-N
XLogP4.03
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3-methoxy-5-methyl-4-[methyl(phenylmethoxycarbonyl)amino]hexanoate?
The IUPAC name of tert-butyl (3R,4S)-3-methoxy-5-methyl-4-[methyl(phenylmethoxycarbonyl)amino]hexanoate (CID 10523771) is tert-butyl (3R,4S)-3-methoxy-5-methyl-4-[methyl(phenylmethoxycarbonyl)amino]hexanoate.
What is the SMILES notation for tert-butyl (3R,4S)-3-methoxy-5-methyl-4-[methyl(phenylmethoxycarbonyl)amino]hexanoate?
The canonical SMILES for tert-butyl (3R,4S)-3-methoxy-5-methyl-4-[methyl(phenylmethoxycarbonyl)amino]hexanoate is CO[C@H](CC(=O)OC(C)(C)C)[C@H](C(C)C)N(C)C(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl (3R,4S)-3-methoxy-5-methyl-4-[methyl(phenylmethoxycarbonyl)amino]hexanoate?
The InChIKey is RHSLHKPSUHBBTQ-MJGOQNOKSA-N. The full InChI is InChI=1S/C21H33NO5/c1-15(2)19(17(25-7)13-18(23)27-21(3,4)5)22(6)20(24)26-14-16-11-9-8-10-12-16/h8-12,15,17,19H,13-14H2,1-7H3/t17-,19+/m1/s1.
What are the key properties of tert-butyl (3R,4S)-3-methoxy-5-methyl-4-[methyl(phenylmethoxycarbonyl)amino]hexanoate?
tert-butyl (3R,4S)-3-methoxy-5-methyl-4-[methyl(phenylmethoxycarbonyl)amino]hexanoate has a molecular weight of 379.50 g/mol, XLogP of 4.03, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-3-methoxy-5-methyl-4-[methyl(phenylmethoxycarbonyl)amino]hexanoate is sourced from PubChem (CID 10523771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).