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

C18H30N2O4 — CID 15511720

IUPAC2-[(3S,6R,10E)-1-methyl-2,5-dioxo-3-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)C1=O
InChIInChI=1S/C18H30N2O4/c1-13(2)16-18(24)20(3)11-9-7-5-4-6-8-10-14(12-15(21)22)17(23)19-16/h4-5,13-14,16H,6-12H2,1-3H3,(H,19,23)(H,21,22)/b5-4+/t14-,16+/m1/s1
InChIKeyRMMMJMCWOILAQD-SBAHZNLJSA-N
MW338.45 g/mol
LogP2.20
Rot. Bonds3

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

2-[(3S,6R,10E)-1-methyl-2,5-dioxo-3-propan-2-yl-1,4-diazacyclotetradec-10-en-6-yl]acetic acid (PubChem CID 15511720) has the molecular formula C18H30N2O4 and a molecular weight of 338.45 g/mol. Its IUPAC name is 2-[(3S,6R,10E)-1-methyl-2,5-dioxo-3-propan-2-yl-1,4-diazacyclotetradec-10-en-6-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,6R,10E)-1-methyl-2,5-dioxo-3-propan-2-yl-1,4-diazacyclotetradec-10-en-6-yl]acetic acid
PubChem CID15511720
Molecular FormulaC18H30N2O4
Molecular Weight338.45 g/mol
Exact Mass338.22
IUPAC Name2-[(3S,6R,10E)-1-methyl-2,5-dioxo-3-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)C1=O
InChIInChI=1S/C18H30N2O4/c1-13(2)16-18(24)20(3)11-9-7-5-4-6-8-10-14(12-15(21)22)17(23)19-16/h4-5,13-14,16H,6-12H2,1-3H3,(H,19,23)(H,21,22)/b5-4+/t14-,16+/m1/s1
InChIKeyRMMMJMCWOILAQD-SBAHZNLJSA-N
XLogP2.20
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6R,10E)-1-methyl-2,5-dioxo-3-propan-2-yl-1,4-diazacyclotetradec-10-en-6-yl]acetic acid?
The IUPAC name of 2-[(3S,6R,10E)-1-methyl-2,5-dioxo-3-propan-2-yl-1,4-diazacyclotetradec-10-en-6-yl]acetic acid (CID 15511720) is 2-[(3S,6R,10E)-1-methyl-2,5-dioxo-3-propan-2-yl-1,4-diazacyclotetradec-10-en-6-yl]acetic acid.
What is the SMILES notation for 2-[(3S,6R,10E)-1-methyl-2,5-dioxo-3-propan-2-yl-1,4-diazacyclotetradec-10-en-6-yl]acetic acid?
The canonical SMILES for 2-[(3S,6R,10E)-1-methyl-2,5-dioxo-3-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)C1=O.
What is the InChIKey of 2-[(3S,6R,10E)-1-methyl-2,5-dioxo-3-propan-2-yl-1,4-diazacyclotetradec-10-en-6-yl]acetic acid?
The InChIKey is RMMMJMCWOILAQD-SBAHZNLJSA-N. The full InChI is InChI=1S/C18H30N2O4/c1-13(2)16-18(24)20(3)11-9-7-5-4-6-8-10-14(12-15(21)22)17(23)19-16/h4-5,13-14,16H,6-12H2,1-3H3,(H,19,23)(H,21,22)/b5-4+/t14-,16+/m1/s1.
What are the key properties of 2-[(3S,6R,10E)-1-methyl-2,5-dioxo-3-propan-2-yl-1,4-diazacyclotetradec-10-en-6-yl]acetic acid?
2-[(3S,6R,10E)-1-methyl-2,5-dioxo-3-propan-2-yl-1,4-diazacyclotetradec-10-en-6-yl]acetic acid has a molecular weight of 338.45 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,6R,10E)-1-methyl-2,5-dioxo-3-propan-2-yl-1,4-diazacyclotetradec-10-en-6-yl]acetic acid is sourced from PubChem (CID 15511720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).