bicyclo[2.2.0]hexa-1,3,5-triene;2-[ethynyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid

C25H21NO4 — CID 22062837

IUPACbicyclo[2.2.0]hexa-1,3,5-triene;2-[ethynyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid
SMILESC#CN(C(=O)OCc1ccccc1)C(Cc1ccccc1)C(=O)O.c1cc2ccc1-2
InChIInChI=1S/C19H17NO4.C6H4/c1-2-20(19(23)24-14-16-11-7-4-8-12-16)17(18(21)22)13-15-9-5-3-6-10-15;1-2-6-4-3-5(1)6/h1,3-12,17H,13-14H2,(H,21,22);1-4H
InChIKeyAOQKNBNWVJLDQR-UHFFFAOYSA-N
MW399.45 g/mol
LogP4.58
Rot. Bonds6

About bicyclo[2.2.0]hexa-1,3,5-triene;2-[ethynyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid

bicyclo[2.2.0]hexa-1,3,5-triene;2-[ethynyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid (PubChem CID 22062837) has the molecular formula C25H21NO4 and a molecular weight of 399.45 g/mol. Its IUPAC name is bicyclo[2.2.0]hexa-1,3,5-triene;2-[ethynyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Namebicyclo[2.2.0]hexa-1,3,5-triene;2-[ethynyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid
PubChem CID22062837
Molecular FormulaC25H21NO4
Molecular Weight399.45 g/mol
Exact Mass399.15
IUPAC Namebicyclo[2.2.0]hexa-1,3,5-triene;2-[ethynyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid
SMILESC#CN(C(=O)OCc1ccccc1)C(Cc1ccccc1)C(=O)O.c1cc2ccc1-2
InChIInChI=1S/C19H17NO4.C6H4/c1-2-20(19(23)24-14-16-11-7-4-8-12-16)17(18(21)22)13-15-9-5-3-6-10-15;1-2-6-4-3-5(1)6/h1,3-12,17H,13-14H2,(H,21,22);1-4H
InChIKeyAOQKNBNWVJLDQR-UHFFFAOYSA-N
XLogP4.58
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze bicyclo[2.2.0]hexa-1,3,5-triene;2-[ethynyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid with MolForge

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Related Compounds

lithium;hydride;(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid
CID 174145351
3-(4-fluorophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid
CID 22065911
(2S)-2-[pent-4-enyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid
CID 164754362
3-[4-(difluoromethyl)phenyl]-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid
CID 156691133
2-(dihydroxyamino)-3-phenylpropanoic acid
CID 22141935
benzyl (2R)-2-(dibenzylamino)-3-phenylpropanoate
CID 36689310
(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]propanoic acid
CID 118678929
CID 160513351
CID 160513351
2-[methyl(phenylmethoxycarbonyl)amino]-3-pyridin-3-ylpropanoic acid
CID 156690970
2-[benzyl(ethoxycarbonyl)amino]-3-phenylpropanoic acid
CID 10711290
(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoic acid
CID 7010375
2-[phenylmethoxycarbonyl(prop-2-enyl)amino]pent-4-enoic acid
CID 70560265

Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.0]hexa-1,3,5-triene;2-[ethynyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid?
The IUPAC name of bicyclo[2.2.0]hexa-1,3,5-triene;2-[ethynyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid (CID 22062837) is bicyclo[2.2.0]hexa-1,3,5-triene;2-[ethynyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for bicyclo[2.2.0]hexa-1,3,5-triene;2-[ethynyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for bicyclo[2.2.0]hexa-1,3,5-triene;2-[ethynyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid is C#CN(C(=O)OCc1ccccc1)C(Cc1ccccc1)C(=O)O.c1cc2ccc1-2.
What is the InChIKey of bicyclo[2.2.0]hexa-1,3,5-triene;2-[ethynyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid?
The InChIKey is AOQKNBNWVJLDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4.C6H4/c1-2-20(19(23)24-14-16-11-7-4-8-12-16)17(18(21)22)13-15-9-5-3-6-10-15;1-2-6-4-3-5(1)6/h1,3-12,17H,13-14H2,(H,21,22);1-4H.
What are the key properties of bicyclo[2.2.0]hexa-1,3,5-triene;2-[ethynyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid?
bicyclo[2.2.0]hexa-1,3,5-triene;2-[ethynyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid has a molecular weight of 399.45 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.0]hexa-1,3,5-triene;2-[ethynyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 22062837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).