(3R,4R,5S)-4-acetamido-5-amino-3-[(3S)-1-cyclohexylpentan-3-yl]oxycyclohexene-1-carboxylic acid

C20H34N2O4 — CID 5464655

IUPAC(3R,4R,5S)-4-acetamido-5-amino-3-[(3S)-1-cyclohexylpentan-3-yl]oxycyclohexene-1-carboxylic acid
SMILESCC[C@@H](CCC1CCCCC1)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIInChI=1S/C20H34N2O4/c1-3-16(10-9-14-7-5-4-6-8-14)26-18-12-15(20(24)25)11-17(21)19(18)22-13(2)23/h12,14,16-19H,3-11,21H2,1-2H3,(H,22,23)(H,24,25)/t16-,17-,18+,19+/m0/s1
InChIKeyWEUWRQVKQNNAEK-INDMIFKZSA-N
MW366.50 g/mol
LogP2.76
Rot. Bonds8

About (3R,4R,5S)-4-acetamido-5-amino-3-[(3S)-1-cyclohexylpentan-3-yl]oxycyclohexene-1-carboxylic acid

(3R,4R,5S)-4-acetamido-5-amino-3-[(3S)-1-cyclohexylpentan-3-yl]oxycyclohexene-1-carboxylic acid (PubChem CID 5464655) has the molecular formula C20H34N2O4 and a molecular weight of 366.50 g/mol. Its IUPAC name is (3R,4R,5S)-4-acetamido-5-amino-3-[(3S)-1-cyclohexylpentan-3-yl]oxycyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4R,5S)-4-acetamido-5-amino-3-[(3S)-1-cyclohexylpentan-3-yl]oxycyclohexene-1-carboxylic acid
PubChem CID5464655
Molecular FormulaC20H34N2O4
Molecular Weight366.50 g/mol
Exact Mass366.25
IUPAC Name(3R,4R,5S)-4-acetamido-5-amino-3-[(3S)-1-cyclohexylpentan-3-yl]oxycyclohexene-1-carboxylic acid
SMILESCC[C@@H](CCC1CCCCC1)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIInChI=1S/C20H34N2O4/c1-3-16(10-9-14-7-5-4-6-8-14)26-18-12-15(20(24)25)11-17(21)19(18)22-13(2)23/h12,14,16-19H,3-11,21H2,1-2H3,(H,22,23)(H,24,25)/t16-,17-,18+,19+/m0/s1
InChIKeyWEUWRQVKQNNAEK-INDMIFKZSA-N
XLogP2.76
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-4-acetamido-5-amino-3-[(3S)-1-cyclohexylpentan-3-yl]oxycyclohexene-1-carboxylic acid?
The IUPAC name of (3R,4R,5S)-4-acetamido-5-amino-3-[(3S)-1-cyclohexylpentan-3-yl]oxycyclohexene-1-carboxylic acid (CID 5464655) is (3R,4R,5S)-4-acetamido-5-amino-3-[(3S)-1-cyclohexylpentan-3-yl]oxycyclohexene-1-carboxylic acid.
What is the SMILES notation for (3R,4R,5S)-4-acetamido-5-amino-3-[(3S)-1-cyclohexylpentan-3-yl]oxycyclohexene-1-carboxylic acid?
The canonical SMILES for (3R,4R,5S)-4-acetamido-5-amino-3-[(3S)-1-cyclohexylpentan-3-yl]oxycyclohexene-1-carboxylic acid is CC[C@@H](CCC1CCCCC1)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O.
What is the InChIKey of (3R,4R,5S)-4-acetamido-5-amino-3-[(3S)-1-cyclohexylpentan-3-yl]oxycyclohexene-1-carboxylic acid?
The InChIKey is WEUWRQVKQNNAEK-INDMIFKZSA-N. The full InChI is InChI=1S/C20H34N2O4/c1-3-16(10-9-14-7-5-4-6-8-14)26-18-12-15(20(24)25)11-17(21)19(18)22-13(2)23/h12,14,16-19H,3-11,21H2,1-2H3,(H,22,23)(H,24,25)/t16-,17-,18+,19+/m0/s1.
What are the key properties of (3R,4R,5S)-4-acetamido-5-amino-3-[(3S)-1-cyclohexylpentan-3-yl]oxycyclohexene-1-carboxylic acid?
(3R,4R,5S)-4-acetamido-5-amino-3-[(3S)-1-cyclohexylpentan-3-yl]oxycyclohexene-1-carboxylic acid has a molecular weight of 366.50 g/mol, XLogP of 2.76, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-4-acetamido-5-amino-3-[(3S)-1-cyclohexylpentan-3-yl]oxycyclohexene-1-carboxylic acid is sourced from PubChem (CID 5464655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).