2-(4-ethoxyphenyl)-1-[[(2S,3S)-3-(2-phenylethylcarbamoyl)oxirane-2-carbonyl]amino]cyclopropane-1-carboxylic acid

C24H26N2O6 — CID 167484099

IUPAC2-(4-ethoxyphenyl)-1-[[(2S,3S)-3-(2-phenylethylcarbamoyl)oxirane-2-carbonyl]amino]cyclopropane-1-carboxylic acid
SMILESCCOc1ccc(C2CC2(NC(=O)[C@H]2O[C@@H]2C(=O)NCCc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C24H26N2O6/c1-2-31-17-10-8-16(9-11-17)18-14-24(18,23(29)30)26-22(28)20-19(32-20)21(27)25-13-12-15-6-4-3-5-7-15/h3-11,18-20H,2,12-14H2,1H3,(H,25,27)(H,26,28)(H,29,30)/t18?,19-,20-,24?/m0/s1
InChIKeyADPROWNFBVPBTM-PGPPMQCXSA-N
MW438.48 g/mol
LogP1.64
Rot. Bonds10

About 2-(4-ethoxyphenyl)-1-[[(2S,3S)-3-(2-phenylethylcarbamoyl)oxirane-2-carbonyl]amino]cyclopropane-1-carboxylic acid

2-(4-ethoxyphenyl)-1-[[(2S,3S)-3-(2-phenylethylcarbamoyl)oxirane-2-carbonyl]amino]cyclopropane-1-carboxylic acid (PubChem CID 167484099) has the molecular formula C24H26N2O6 and a molecular weight of 438.48 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-1-[[(2S,3S)-3-(2-phenylethylcarbamoyl)oxirane-2-carbonyl]amino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-1-[[(2S,3S)-3-(2-phenylethylcarbamoyl)oxirane-2-carbonyl]amino]cyclopropane-1-carboxylic acid
PubChem CID167484099
Molecular FormulaC24H26N2O6
Molecular Weight438.48 g/mol
Exact Mass438.18
IUPAC Name2-(4-ethoxyphenyl)-1-[[(2S,3S)-3-(2-phenylethylcarbamoyl)oxirane-2-carbonyl]amino]cyclopropane-1-carboxylic acid
SMILESCCOc1ccc(C2CC2(NC(=O)[C@H]2O[C@@H]2C(=O)NCCc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C24H26N2O6/c1-2-31-17-10-8-16(9-11-17)18-14-24(18,23(29)30)26-22(28)20-19(32-20)21(27)25-13-12-15-6-4-3-5-7-15/h3-11,18-20H,2,12-14H2,1H3,(H,25,27)(H,26,28)(H,29,30)/t18?,19-,20-,24?/m0/s1
InChIKeyADPROWNFBVPBTM-PGPPMQCXSA-N
XLogP1.64
TPSA117.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-1-[[(2S,3S)-3-(2-phenylethylcarbamoyl)oxirane-2-carbonyl]amino]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-(4-ethoxyphenyl)-1-[[(2S,3S)-3-(2-phenylethylcarbamoyl)oxirane-2-carbonyl]amino]cyclopropane-1-carboxylic acid (CID 167484099) is 2-(4-ethoxyphenyl)-1-[[(2S,3S)-3-(2-phenylethylcarbamoyl)oxirane-2-carbonyl]amino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-(4-ethoxyphenyl)-1-[[(2S,3S)-3-(2-phenylethylcarbamoyl)oxirane-2-carbonyl]amino]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-(4-ethoxyphenyl)-1-[[(2S,3S)-3-(2-phenylethylcarbamoyl)oxirane-2-carbonyl]amino]cyclopropane-1-carboxylic acid is CCOc1ccc(C2CC2(NC(=O)[C@H]2O[C@@H]2C(=O)NCCc2ccccc2)C(=O)O)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-1-[[(2S,3S)-3-(2-phenylethylcarbamoyl)oxirane-2-carbonyl]amino]cyclopropane-1-carboxylic acid?
The InChIKey is ADPROWNFBVPBTM-PGPPMQCXSA-N. The full InChI is InChI=1S/C24H26N2O6/c1-2-31-17-10-8-16(9-11-17)18-14-24(18,23(29)30)26-22(28)20-19(32-20)21(27)25-13-12-15-6-4-3-5-7-15/h3-11,18-20H,2,12-14H2,1H3,(H,25,27)(H,26,28)(H,29,30)/t18?,19-,20-,24?/m0/s1.
What are the key properties of 2-(4-ethoxyphenyl)-1-[[(2S,3S)-3-(2-phenylethylcarbamoyl)oxirane-2-carbonyl]amino]cyclopropane-1-carboxylic acid?
2-(4-ethoxyphenyl)-1-[[(2S,3S)-3-(2-phenylethylcarbamoyl)oxirane-2-carbonyl]amino]cyclopropane-1-carboxylic acid has a molecular weight of 438.48 g/mol, XLogP of 1.64, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-1-[[(2S,3S)-3-(2-phenylethylcarbamoyl)oxirane-2-carbonyl]amino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 167484099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).