methyl (4S,5S)-5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxy-7-methyloctanoate

C22H35NO5 — CID 10786755

IUPACmethyl (4S,5S)-5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxy-7-methyloctanoate
SMILESCOC(=O)CC[C@H](O)[C@H](CC(C)C)N(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H35NO5/c1-16(2)14-18(19(24)12-13-20(25)27-6)23(21(26)28-22(3,4)5)15-17-10-8-7-9-11-17/h7-11,16,18-19,24H,12-15H2,1-6H3/t18-,19-/m0/s1
InChIKeyQSXWHMIWCPUZFZ-OALUTQOASA-N
MW393.52 g/mol
LogP4.15
Rot. Bonds9

About methyl (4S,5S)-5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxy-7-methyloctanoate

methyl (4S,5S)-5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxy-7-methyloctanoate (PubChem CID 10786755) has the molecular formula C22H35NO5 and a molecular weight of 393.52 g/mol. Its IUPAC name is methyl (4S,5S)-5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxy-7-methyloctanoate.

Molecular Properties

Compound Namemethyl (4S,5S)-5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxy-7-methyloctanoate
PubChem CID10786755
Molecular FormulaC22H35NO5
Molecular Weight393.52 g/mol
Exact Mass393.25
IUPAC Namemethyl (4S,5S)-5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxy-7-methyloctanoate
SMILESCOC(=O)CC[C@H](O)[C@H](CC(C)C)N(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H35NO5/c1-16(2)14-18(19(24)12-13-20(25)27-6)23(21(26)28-22(3,4)5)15-17-10-8-7-9-11-17/h7-11,16,18-19,24H,12-15H2,1-6H3/t18-,19-/m0/s1
InChIKeyQSXWHMIWCPUZFZ-OALUTQOASA-N
XLogP4.15
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (4S,5S)-5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxy-7-methyloctanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,5R)-1-[(tert-butoxy)carbonyl]-5-phenylpyrrolidine-2-carboxylic acid
CID 2755972
1-((Tert-butoxy)carbonyl)-5-phenylpyrrolidine-2-carboxylic acid
CID 4712505
(2R,5S)-1-((tert-butoxy)carbonyl)-5-phenylpyrrolidine-2-carboxylic acid
CID 17040153
(2S,5S)-1-[(tert-butoxy)carbonyl]-5-phenylpyrrolidine-2-carboxylic acid
CID 92320369
2-[(Tert-butoxy)carbonyl]-3-phenyl-2-azabicyclo[2.1.1]hexane-1-carboxylicacid
CID 165693641
(5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid
CID 138979840
(2S,4S,5S)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[(E)-2-phenylethenyl]hexanoic acid
CID 9979849
methyl (5R,6S,10S,11S)-5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-11-hydroxyspiro[5.5]undec-3-ene-10-carboxylate
CID 146167031
Ethyl (4-hydroxy-1-methyl-5-oxo-2-phenyl-3-pyrrolidinyl)acetate
CID 389096
(2S,3R)-5-((1S,3R)-3-Butylcarbamoyl-1-hydroxy-butyl)-3-methyl-2-phenyl-pyrrolidine-1-carboxylic acid tert-butyl ester
CID 44292210
6-Cyclohexyl-2-[(4-fluorophenyl)methyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 19037457
Ethyl 6-(4-fluorophenyl)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 21804617

Frequently Asked Questions

What is the IUPAC name of methyl (4S,5S)-5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxy-7-methyloctanoate?
The IUPAC name of methyl (4S,5S)-5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxy-7-methyloctanoate (CID 10786755) is methyl (4S,5S)-5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxy-7-methyloctanoate.
What is the SMILES notation for methyl (4S,5S)-5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxy-7-methyloctanoate?
The canonical SMILES for methyl (4S,5S)-5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxy-7-methyloctanoate is COC(=O)CC[C@H](O)[C@H](CC(C)C)N(Cc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of methyl (4S,5S)-5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxy-7-methyloctanoate?
The InChIKey is QSXWHMIWCPUZFZ-OALUTQOASA-N. The full InChI is InChI=1S/C22H35NO5/c1-16(2)14-18(19(24)12-13-20(25)27-6)23(21(26)28-22(3,4)5)15-17-10-8-7-9-11-17/h7-11,16,18-19,24H,12-15H2,1-6H3/t18-,19-/m0/s1.
What are the key properties of methyl (4S,5S)-5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxy-7-methyloctanoate?
methyl (4S,5S)-5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxy-7-methyloctanoate has a molecular weight of 393.52 g/mol, XLogP of 4.15, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5S)-5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxy-7-methyloctanoate is sourced from PubChem (CID 10786755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).