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

C22H35NO5 — CID 10249994

IUPACtert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-[methyl(phenylmethoxycarbonyl)amino]heptanoate
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)OC(C)(C)C)OC)N(C)C(=O)OCc1ccccc1
InChIInChI=1S/C22H35NO5/c1-8-16(2)20(18(26-7)14-19(24)28-22(3,4)5)23(6)21(25)27-15-17-12-10-9-11-13-17/h9-13,16,18,20H,8,14-15H2,1-7H3/t16-,18+,20-/m0/s1
InChIKeyPCUHBNWYHLQSBO-HQRMLTQVSA-N
MW393.52 g/mol
LogP4.42
Rot. Bonds9

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

tert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-[methyl(phenylmethoxycarbonyl)amino]heptanoate (PubChem CID 10249994) has the molecular formula C22H35NO5 and a molecular weight of 393.52 g/mol. Its IUPAC name is tert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-[methyl(phenylmethoxycarbonyl)amino]heptanoate.

Molecular Properties

Compound Nametert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-[methyl(phenylmethoxycarbonyl)amino]heptanoate
PubChem CID10249994
Molecular FormulaC22H35NO5
Molecular Weight393.52 g/mol
Exact Mass393.25
IUPAC Nametert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-[methyl(phenylmethoxycarbonyl)amino]heptanoate
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)OC(C)(C)C)OC)N(C)C(=O)OCc1ccccc1
InChIInChI=1S/C22H35NO5/c1-8-16(2)20(18(26-7)14-19(24)28-22(3,4)5)23(6)21(25)27-15-17-12-10-9-11-13-17/h9-13,16,18,20H,8,14-15H2,1-7H3/t16-,18+,20-/m0/s1
InChIKeyPCUHBNWYHLQSBO-HQRMLTQVSA-N
XLogP4.42
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 54.42
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,5S)-3-methoxy-5-methyl-4-[methyl(phenylmethoxycarbonyl)amino]heptanoate?
The IUPAC name of tert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-[methyl(phenylmethoxycarbonyl)amino]heptanoate (CID 10249994) is tert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-[methyl(phenylmethoxycarbonyl)amino]heptanoate.
What is the SMILES notation for tert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-[methyl(phenylmethoxycarbonyl)amino]heptanoate?
The canonical SMILES for tert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-[methyl(phenylmethoxycarbonyl)amino]heptanoate is CC[C@H](C)[C@@H]([C@@H](CC(=O)OC(C)(C)C)OC)N(C)C(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-[methyl(phenylmethoxycarbonyl)amino]heptanoate?
The InChIKey is PCUHBNWYHLQSBO-HQRMLTQVSA-N. The full InChI is InChI=1S/C22H35NO5/c1-8-16(2)20(18(26-7)14-19(24)28-22(3,4)5)23(6)21(25)27-15-17-12-10-9-11-13-17/h9-13,16,18,20H,8,14-15H2,1-7H3/t16-,18+,20-/m0/s1.
What are the key properties of tert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-[methyl(phenylmethoxycarbonyl)amino]heptanoate?
tert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-[methyl(phenylmethoxycarbonyl)amino]heptanoate has a molecular weight of 393.52 g/mol, XLogP of 4.42, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-[methyl(phenylmethoxycarbonyl)amino]heptanoate is sourced from PubChem (CID 10249994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).