2-[2-[(2S,3R,4S)-2-amino-1-cyclohexyl-4-hydroxy-6-methylheptan-3-yl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid

C20H35NO8 — CID 70057837

IUPAC2-[2-[(2S,3R,4S)-2-amino-1-cyclohexyl-4-hydroxy-6-methylheptan-3-yl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid
SMILESCC(C)C[C@H](O)[C@H](OC(=O)CC(O)(CC(=O)O)C(=O)O)[C@@H](N)CC1CCCCC1
InChIInChI=1S/C20H35NO8/c1-12(2)8-15(22)18(14(21)9-13-6-4-3-5-7-13)29-17(25)11-20(28,19(26)27)10-16(23)24/h12-15,18,22,28H,3-11,21H2,1-2H3,(H,23,24)(H,26,27)/t14-,15-,18+,20?/m0/s1
InChIKeyJYSDTDMEOLBSCX-IEEKWZMVSA-N
MW417.50 g/mol
LogP1.28
Rot. Bonds12

About 2-[2-[(2S,3R,4S)-2-amino-1-cyclohexyl-4-hydroxy-6-methylheptan-3-yl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid

2-[2-[(2S,3R,4S)-2-amino-1-cyclohexyl-4-hydroxy-6-methylheptan-3-yl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid (PubChem CID 70057837) has the molecular formula C20H35NO8 and a molecular weight of 417.50 g/mol. Its IUPAC name is 2-[2-[(2S,3R,4S)-2-amino-1-cyclohexyl-4-hydroxy-6-methylheptan-3-yl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid.

Molecular Properties

Compound Name2-[2-[(2S,3R,4S)-2-amino-1-cyclohexyl-4-hydroxy-6-methylheptan-3-yl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid
PubChem CID70057837
Molecular FormulaC20H35NO8
Molecular Weight417.50 g/mol
Exact Mass417.24
IUPAC Name2-[2-[(2S,3R,4S)-2-amino-1-cyclohexyl-4-hydroxy-6-methylheptan-3-yl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid
SMILESCC(C)C[C@H](O)[C@H](OC(=O)CC(O)(CC(=O)O)C(=O)O)[C@@H](N)CC1CCCCC1
InChIInChI=1S/C20H35NO8/c1-12(2)8-15(22)18(14(21)9-13-6-4-3-5-7-13)29-17(25)11-20(28,19(26)27)10-16(23)24/h12-15,18,22,28H,3-11,21H2,1-2H3,(H,23,24)(H,26,27)/t14-,15-,18+,20?/m0/s1
InChIKeyJYSDTDMEOLBSCX-IEEKWZMVSA-N
XLogP1.28
TPSA167.38 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.50
LogP ≤ 51.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 2-[2-[(2S,3R,4S)-2-amino-1-cyclohexyl-4-hydroxy-6-methylheptan-3-yl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[2-(1-amino-3-cyclohexylpropoxy)-2-oxoethyl]-2-hydroxybutanedioic acid
CID 118172822
(2R,3S,4S)-2-amino-1-cyclohexyl-6-methylheptane-3,4-diol
CID 102069608
(2S,3R,4S)-2-amino-1-cyclohexyl-6-methylheptane-3,4-diol;hydrochloride
CID 18643834
(2S,3R,4S)-2-amino-1-cyclohexyl-6-methylheptane-3,4-diol;dihydrochloride
CID 18643833
2-hydroxy-2-[2-oxo-2-[(2S,3R,4S,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxyethyl]butanedioic acid
CID 88815200
lithium;2-(2-cyclohexyloxy-2-oxoethyl)-2-hydroxybutanedioic acid;hydride
CID 175408310
(2S,3S,5R)-2-amino-1-cyclohexyl-6-methylheptane-3,5-diol
CID 10681709
(2R)-1-cyclohexyl-3-methylbutan-2-amine
CID 118964474
2,2-bis(3-cyclohexyl-2-methylpropyl)butanedioic acid
CID 21257973
(2R,3S)-3-amino-4-cyclohexyl-2-hydroxybutanoic acid
CID 10987299
2-[2-(1-amino-3-methoxypropoxy)-2-oxoethyl]-2-hydroxybutanedioic acid
CID 57271405
ethyl 3-hydroxybutanoate;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 175499793

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2S,3R,4S)-2-amino-1-cyclohexyl-4-hydroxy-6-methylheptan-3-yl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid?
The IUPAC name of 2-[2-[(2S,3R,4S)-2-amino-1-cyclohexyl-4-hydroxy-6-methylheptan-3-yl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid (CID 70057837) is 2-[2-[(2S,3R,4S)-2-amino-1-cyclohexyl-4-hydroxy-6-methylheptan-3-yl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid.
What is the SMILES notation for 2-[2-[(2S,3R,4S)-2-amino-1-cyclohexyl-4-hydroxy-6-methylheptan-3-yl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid?
The canonical SMILES for 2-[2-[(2S,3R,4S)-2-amino-1-cyclohexyl-4-hydroxy-6-methylheptan-3-yl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid is CC(C)C[C@H](O)[C@H](OC(=O)CC(O)(CC(=O)O)C(=O)O)[C@@H](N)CC1CCCCC1.
What is the InChIKey of 2-[2-[(2S,3R,4S)-2-amino-1-cyclohexyl-4-hydroxy-6-methylheptan-3-yl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid?
The InChIKey is JYSDTDMEOLBSCX-IEEKWZMVSA-N. The full InChI is InChI=1S/C20H35NO8/c1-12(2)8-15(22)18(14(21)9-13-6-4-3-5-7-13)29-17(25)11-20(28,19(26)27)10-16(23)24/h12-15,18,22,28H,3-11,21H2,1-2H3,(H,23,24)(H,26,27)/t14-,15-,18+,20?/m0/s1.
What are the key properties of 2-[2-[(2S,3R,4S)-2-amino-1-cyclohexyl-4-hydroxy-6-methylheptan-3-yl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid?
2-[2-[(2S,3R,4S)-2-amino-1-cyclohexyl-4-hydroxy-6-methylheptan-3-yl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid has a molecular weight of 417.50 g/mol, XLogP of 1.28, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2S,3R,4S)-2-amino-1-cyclohexyl-4-hydroxy-6-methylheptan-3-yl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid is sourced from PubChem (CID 70057837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).