2-[(3S,6R,10E)-2,5-dioxo-1,3-di(propan-2-yl)-1,4-diazacyclotetradec-10-en-6-yl]acetic acid

C20H34N2O4 — CID 70244691

IUPAC2-[(3S,6R,10E)-2,5-dioxo-1,3-di(propan-2-yl)-1,4-diazacyclotetradec-10-en-6-yl]acetic acid
SMILESCC(C)[C@@H]1NC(=O)[C@@H](CC(=O)O)CCC/C=C/CCCN(C(C)C)C1=O
InChIInChI=1S/C20H34N2O4/c1-14(2)18-20(26)22(15(3)4)12-10-8-6-5-7-9-11-16(13-17(23)24)19(25)21-18/h5-6,14-16,18H,7-13H2,1-4H3,(H,21,25)(H,23,24)/b6-5+/t16-,18+/m1/s1
InChIKeyJSCDVSMECSJDDQ-BHMLKFMNSA-N
MW366.50 g/mol
LogP2.98
Rot. Bonds4

About 2-[(3S,6R,10E)-2,5-dioxo-1,3-di(propan-2-yl)-1,4-diazacyclotetradec-10-en-6-yl]acetic acid

2-[(3S,6R,10E)-2,5-dioxo-1,3-di(propan-2-yl)-1,4-diazacyclotetradec-10-en-6-yl]acetic acid (PubChem CID 70244691) has the molecular formula C20H34N2O4 and a molecular weight of 366.50 g/mol. Its IUPAC name is 2-[(3S,6R,10E)-2,5-dioxo-1,3-di(propan-2-yl)-1,4-diazacyclotetradec-10-en-6-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,6R,10E)-2,5-dioxo-1,3-di(propan-2-yl)-1,4-diazacyclotetradec-10-en-6-yl]acetic acid
PubChem CID70244691
Molecular FormulaC20H34N2O4
Molecular Weight366.50 g/mol
Exact Mass366.25
IUPAC Name2-[(3S,6R,10E)-2,5-dioxo-1,3-di(propan-2-yl)-1,4-diazacyclotetradec-10-en-6-yl]acetic acid
SMILESCC(C)[C@@H]1NC(=O)[C@@H](CC(=O)O)CCC/C=C/CCCN(C(C)C)C1=O
InChIInChI=1S/C20H34N2O4/c1-14(2)18-20(26)22(15(3)4)12-10-8-6-5-7-9-11-16(13-17(23)24)19(25)21-18/h5-6,14-16,18H,7-13H2,1-4H3,(H,21,25)(H,23,24)/b6-5+/t16-,18+/m1/s1
InChIKeyJSCDVSMECSJDDQ-BHMLKFMNSA-N
XLogP2.98
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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13-[[2-(Butylamino)-2-oxoacetyl]amino]tridec-8-enoic acid
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Einecs 282-467-2
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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6R,10E)-2,5-dioxo-1,3-di(propan-2-yl)-1,4-diazacyclotetradec-10-en-6-yl]acetic acid?
The IUPAC name of 2-[(3S,6R,10E)-2,5-dioxo-1,3-di(propan-2-yl)-1,4-diazacyclotetradec-10-en-6-yl]acetic acid (CID 70244691) is 2-[(3S,6R,10E)-2,5-dioxo-1,3-di(propan-2-yl)-1,4-diazacyclotetradec-10-en-6-yl]acetic acid.
What is the SMILES notation for 2-[(3S,6R,10E)-2,5-dioxo-1,3-di(propan-2-yl)-1,4-diazacyclotetradec-10-en-6-yl]acetic acid?
The canonical SMILES for 2-[(3S,6R,10E)-2,5-dioxo-1,3-di(propan-2-yl)-1,4-diazacyclotetradec-10-en-6-yl]acetic acid is CC(C)[C@@H]1NC(=O)[C@@H](CC(=O)O)CCC/C=C/CCCN(C(C)C)C1=O.
What is the InChIKey of 2-[(3S,6R,10E)-2,5-dioxo-1,3-di(propan-2-yl)-1,4-diazacyclotetradec-10-en-6-yl]acetic acid?
The InChIKey is JSCDVSMECSJDDQ-BHMLKFMNSA-N. The full InChI is InChI=1S/C20H34N2O4/c1-14(2)18-20(26)22(15(3)4)12-10-8-6-5-7-9-11-16(13-17(23)24)19(25)21-18/h5-6,14-16,18H,7-13H2,1-4H3,(H,21,25)(H,23,24)/b6-5+/t16-,18+/m1/s1.
What are the key properties of 2-[(3S,6R,10E)-2,5-dioxo-1,3-di(propan-2-yl)-1,4-diazacyclotetradec-10-en-6-yl]acetic acid?
2-[(3S,6R,10E)-2,5-dioxo-1,3-di(propan-2-yl)-1,4-diazacyclotetradec-10-en-6-yl]acetic acid has a molecular weight of 366.50 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,6R,10E)-2,5-dioxo-1,3-di(propan-2-yl)-1,4-diazacyclotetradec-10-en-6-yl]acetic acid is sourced from PubChem (CID 70244691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).