3-[(2S,3R,4S)-2-amino-1-cyclohexyl-4-hydroxy-6-methylheptan-3-yl]oxycarbonyl-3-hydroxypentanedioic acid

C20H35NO8 — CID 70057937

IUPAC3-[(2S,3R,4S)-2-amino-1-cyclohexyl-4-hydroxy-6-methylheptan-3-yl]oxycarbonyl-3-hydroxypentanedioic acid
SMILESCC(C)C[C@H](O)[C@H](OC(=O)C(O)(CC(=O)O)CC(=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)29-19(27)20(28,10-16(23)24)11-17(25)26/h12-15,18,22,28H,3-11,21H2,1-2H3,(H,23,24)(H,25,26)/t14-,15-,18+/m0/s1
InChIKeySPIMYWLTCFVWSP-RLFYNMQTSA-N
MW417.50 g/mol
LogP1.28
Rot. Bonds12

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

3-[(2S,3R,4S)-2-amino-1-cyclohexyl-4-hydroxy-6-methylheptan-3-yl]oxycarbonyl-3-hydroxypentanedioic acid (PubChem CID 70057937) has the molecular formula C20H35NO8 and a molecular weight of 417.50 g/mol. Its IUPAC name is 3-[(2S,3R,4S)-2-amino-1-cyclohexyl-4-hydroxy-6-methylheptan-3-yl]oxycarbonyl-3-hydroxypentanedioic acid.

Molecular Properties

Compound Name3-[(2S,3R,4S)-2-amino-1-cyclohexyl-4-hydroxy-6-methylheptan-3-yl]oxycarbonyl-3-hydroxypentanedioic acid
PubChem CID70057937
Molecular FormulaC20H35NO8
Molecular Weight417.50 g/mol
Exact Mass417.24
IUPAC Name3-[(2S,3R,4S)-2-amino-1-cyclohexyl-4-hydroxy-6-methylheptan-3-yl]oxycarbonyl-3-hydroxypentanedioic acid
SMILESCC(C)C[C@H](O)[C@H](OC(=O)C(O)(CC(=O)O)CC(=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)29-19(27)20(28,10-16(23)24)11-17(25)26/h12-15,18,22,28H,3-11,21H2,1-2H3,(H,23,24)(H,25,26)/t14-,15-,18+/m0/s1
InChIKeySPIMYWLTCFVWSP-RLFYNMQTSA-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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3R,4S)-2-amino-1-cyclohexyl-4-hydroxy-6-methylheptan-3-yl]oxycarbonyl-3-hydroxypentanedioic acid?
The IUPAC name of 3-[(2S,3R,4S)-2-amino-1-cyclohexyl-4-hydroxy-6-methylheptan-3-yl]oxycarbonyl-3-hydroxypentanedioic acid (CID 70057937) is 3-[(2S,3R,4S)-2-amino-1-cyclohexyl-4-hydroxy-6-methylheptan-3-yl]oxycarbonyl-3-hydroxypentanedioic acid.
What is the SMILES notation for 3-[(2S,3R,4S)-2-amino-1-cyclohexyl-4-hydroxy-6-methylheptan-3-yl]oxycarbonyl-3-hydroxypentanedioic acid?
The canonical SMILES for 3-[(2S,3R,4S)-2-amino-1-cyclohexyl-4-hydroxy-6-methylheptan-3-yl]oxycarbonyl-3-hydroxypentanedioic acid is CC(C)C[C@H](O)[C@H](OC(=O)C(O)(CC(=O)O)CC(=O)O)[C@@H](N)CC1CCCCC1.
What is the InChIKey of 3-[(2S,3R,4S)-2-amino-1-cyclohexyl-4-hydroxy-6-methylheptan-3-yl]oxycarbonyl-3-hydroxypentanedioic acid?
The InChIKey is SPIMYWLTCFVWSP-RLFYNMQTSA-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)29-19(27)20(28,10-16(23)24)11-17(25)26/h12-15,18,22,28H,3-11,21H2,1-2H3,(H,23,24)(H,25,26)/t14-,15-,18+/m0/s1.
What are the key properties of 3-[(2S,3R,4S)-2-amino-1-cyclohexyl-4-hydroxy-6-methylheptan-3-yl]oxycarbonyl-3-hydroxypentanedioic acid?
3-[(2S,3R,4S)-2-amino-1-cyclohexyl-4-hydroxy-6-methylheptan-3-yl]oxycarbonyl-3-hydroxypentanedioic 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 3-[(2S,3R,4S)-2-amino-1-cyclohexyl-4-hydroxy-6-methylheptan-3-yl]oxycarbonyl-3-hydroxypentanedioic acid is sourced from PubChem (CID 70057937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).