2-cyclohexa-1,3-dien-1-yl-2-[[2-[(4-cyclopropyl-2-oxobutanoyl)amino]acetyl]amino]acetic acid

C17H22N2O5 — CID 70904929

IUPAC2-cyclohexa-1,3-dien-1-yl-2-[[2-[(4-cyclopropyl-2-oxobutanoyl)amino]acetyl]amino]acetic acid
SMILESO=C(CNC(=O)C(=O)CCC1CC1)NC(C(=O)O)C1=CC=CCC1
InChIInChI=1S/C17H22N2O5/c20-13(9-8-11-6-7-11)16(22)18-10-14(21)19-15(17(23)24)12-4-2-1-3-5-12/h1-2,4,11,15H,3,5-10H2,(H,18,22)(H,19,21)(H,23,24)
InChIKeyVCFQFEOKIUVTEX-UHFFFAOYSA-N
MW334.37 g/mol
LogP0.71
Rot. Bonds9

About 2-cyclohexa-1,3-dien-1-yl-2-[[2-[(4-cyclopropyl-2-oxobutanoyl)amino]acetyl]amino]acetic acid

2-cyclohexa-1,3-dien-1-yl-2-[[2-[(4-cyclopropyl-2-oxobutanoyl)amino]acetyl]amino]acetic acid (PubChem CID 70904929) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is 2-cyclohexa-1,3-dien-1-yl-2-[[2-[(4-cyclopropyl-2-oxobutanoyl)amino]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-cyclohexa-1,3-dien-1-yl-2-[[2-[(4-cyclopropyl-2-oxobutanoyl)amino]acetyl]amino]acetic acid
PubChem CID70904929
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Name2-cyclohexa-1,3-dien-1-yl-2-[[2-[(4-cyclopropyl-2-oxobutanoyl)amino]acetyl]amino]acetic acid
SMILESO=C(CNC(=O)C(=O)CCC1CC1)NC(C(=O)O)C1=CC=CCC1
InChIInChI=1S/C17H22N2O5/c20-13(9-8-11-6-7-11)16(22)18-10-14(21)19-15(17(23)24)12-4-2-1-3-5-12/h1-2,4,11,15H,3,5-10H2,(H,18,22)(H,19,21)(H,23,24)
InChIKeyVCFQFEOKIUVTEX-UHFFFAOYSA-N
XLogP0.71
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,3-dien-1-yl-2-[[2-[(4-cyclopropyl-2-oxobutanoyl)amino]acetyl]amino]acetic acid?
The IUPAC name of 2-cyclohexa-1,3-dien-1-yl-2-[[2-[(4-cyclopropyl-2-oxobutanoyl)amino]acetyl]amino]acetic acid (CID 70904929) is 2-cyclohexa-1,3-dien-1-yl-2-[[2-[(4-cyclopropyl-2-oxobutanoyl)amino]acetyl]amino]acetic acid.
What is the SMILES notation for 2-cyclohexa-1,3-dien-1-yl-2-[[2-[(4-cyclopropyl-2-oxobutanoyl)amino]acetyl]amino]acetic acid?
The canonical SMILES for 2-cyclohexa-1,3-dien-1-yl-2-[[2-[(4-cyclopropyl-2-oxobutanoyl)amino]acetyl]amino]acetic acid is O=C(CNC(=O)C(=O)CCC1CC1)NC(C(=O)O)C1=CC=CCC1.
What is the InChIKey of 2-cyclohexa-1,3-dien-1-yl-2-[[2-[(4-cyclopropyl-2-oxobutanoyl)amino]acetyl]amino]acetic acid?
The InChIKey is VCFQFEOKIUVTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5/c20-13(9-8-11-6-7-11)16(22)18-10-14(21)19-15(17(23)24)12-4-2-1-3-5-12/h1-2,4,11,15H,3,5-10H2,(H,18,22)(H,19,21)(H,23,24).
What are the key properties of 2-cyclohexa-1,3-dien-1-yl-2-[[2-[(4-cyclopropyl-2-oxobutanoyl)amino]acetyl]amino]acetic acid?
2-cyclohexa-1,3-dien-1-yl-2-[[2-[(4-cyclopropyl-2-oxobutanoyl)amino]acetyl]amino]acetic acid has a molecular weight of 334.37 g/mol, XLogP of 0.71, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-1,3-dien-1-yl-2-[[2-[(4-cyclopropyl-2-oxobutanoyl)amino]acetyl]amino]acetic acid is sourced from PubChem (CID 70904929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).