tert-butyl (2S)-2-[amino(cyclohexyl)methyl]-3,4,5-trihydroxy-6-methylheptanoate

C19H37NO5 — CID 70042527

IUPACtert-butyl (2S)-2-[amino(cyclohexyl)methyl]-3,4,5-trihydroxy-6-methylheptanoate
SMILESCC(C)C(O)C(O)C(O)[C@@H](C(=O)OC(C)(C)C)C(N)C1CCCCC1
InChIInChI=1S/C19H37NO5/c1-11(2)15(21)17(23)16(22)13(18(24)25-19(3,4)5)14(20)12-9-7-6-8-10-12/h11-17,21-23H,6-10,20H2,1-5H3/t13-,14?,15?,16?,17?/m0/s1
InChIKeyZVTCEBRFZRANDP-SIGVMEELSA-N
MW359.51 g/mol
LogP1.59
Rot. Bonds7

About tert-butyl (2S)-2-[amino(cyclohexyl)methyl]-3,4,5-trihydroxy-6-methylheptanoate

tert-butyl (2S)-2-[amino(cyclohexyl)methyl]-3,4,5-trihydroxy-6-methylheptanoate (PubChem CID 70042527) has the molecular formula C19H37NO5 and a molecular weight of 359.51 g/mol. Its IUPAC name is tert-butyl (2S)-2-[amino(cyclohexyl)methyl]-3,4,5-trihydroxy-6-methylheptanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[amino(cyclohexyl)methyl]-3,4,5-trihydroxy-6-methylheptanoate
PubChem CID70042527
Molecular FormulaC19H37NO5
Molecular Weight359.51 g/mol
Exact Mass359.27
IUPAC Nametert-butyl (2S)-2-[amino(cyclohexyl)methyl]-3,4,5-trihydroxy-6-methylheptanoate
SMILESCC(C)C(O)C(O)C(O)[C@@H](C(=O)OC(C)(C)C)C(N)C1CCCCC1
InChIInChI=1S/C19H37NO5/c1-11(2)15(21)17(23)16(22)13(18(24)25-19(3,4)5)14(20)12-9-7-6-8-10-12/h11-17,21-23H,6-10,20H2,1-5H3/t13-,14?,15?,16?,17?/m0/s1
InChIKeyZVTCEBRFZRANDP-SIGVMEELSA-N
XLogP1.59
TPSA113.01 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 51.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2S)-2-[amino(cyclohexyl)methyl]-3,4,5-trihydroxy-6-methylheptanoate 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

tert-butyl 3-cycloheptyl-3-hydroxy-2-methylpropanoate
CID 66338919
tert-butyl 2-cyclopentylpropanoate
CID 142496420
2-[amino(cyclopentyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 174534601
tert-butyl (2S)-2-amino-2-[(3R)-piperidin-1-ium-3-yl]acetate
CID 86307986
[(1R,2S)-1-cyclohexyl-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]-dimethylsulfanium
CID 11372296
[(1S,2S)-1-cyclohexyl-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]-dimethylsulfanium tetrafluoroborate
CID 11474327
tert-butyl carbamate;molecular hydrogen;propan-2-ylcyclohexane
CID 142366639
tert-butyl 2-amino-3-cyclohexylpropanoate
CID 20814860
tert-butyl N-[(2S,3R)-1-cyclohexyl-3,4-dihydroxy-5-methylhexan-2-yl]carbamate
CID 139674733
tert-butyl 4-cyclohexyl-4-methoxy-2-methyl-3-oxobutanoate
CID 116775028
tert-butyl N-[(1R,2R)-1-cyclohexyl-1-hydroxy-3-methylbutan-2-yl]carbamate
CID 102037529
tert-butyl carbamate;3-cyclohexyl-2-hydroxybutanoic acid
CID 22616826

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[amino(cyclohexyl)methyl]-3,4,5-trihydroxy-6-methylheptanoate?
The IUPAC name of tert-butyl (2S)-2-[amino(cyclohexyl)methyl]-3,4,5-trihydroxy-6-methylheptanoate (CID 70042527) is tert-butyl (2S)-2-[amino(cyclohexyl)methyl]-3,4,5-trihydroxy-6-methylheptanoate.
What is the SMILES notation for tert-butyl (2S)-2-[amino(cyclohexyl)methyl]-3,4,5-trihydroxy-6-methylheptanoate?
The canonical SMILES for tert-butyl (2S)-2-[amino(cyclohexyl)methyl]-3,4,5-trihydroxy-6-methylheptanoate is CC(C)C(O)C(O)C(O)[C@@H](C(=O)OC(C)(C)C)C(N)C1CCCCC1.
What is the InChIKey of tert-butyl (2S)-2-[amino(cyclohexyl)methyl]-3,4,5-trihydroxy-6-methylheptanoate?
The InChIKey is ZVTCEBRFZRANDP-SIGVMEELSA-N. The full InChI is InChI=1S/C19H37NO5/c1-11(2)15(21)17(23)16(22)13(18(24)25-19(3,4)5)14(20)12-9-7-6-8-10-12/h11-17,21-23H,6-10,20H2,1-5H3/t13-,14?,15?,16?,17?/m0/s1.
What are the key properties of tert-butyl (2S)-2-[amino(cyclohexyl)methyl]-3,4,5-trihydroxy-6-methylheptanoate?
tert-butyl (2S)-2-[amino(cyclohexyl)methyl]-3,4,5-trihydroxy-6-methylheptanoate has a molecular weight of 359.51 g/mol, XLogP of 1.59, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[amino(cyclohexyl)methyl]-3,4,5-trihydroxy-6-methylheptanoate is sourced from PubChem (CID 70042527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).