ethyl 3-[[2-[(4-methanehydrazonoylphenyl)carbamoyl]cyclopropanecarbonyl]amino]-3-phenylpropanoate

C23H26N4O4 — CID 67877425

IUPACethyl 3-[[2-[(4-methanehydrazonoylphenyl)carbamoyl]cyclopropanecarbonyl]amino]-3-phenylpropanoate
SMILESCCOC(=O)CC(NC(=O)C1CC1C(=O)Nc1ccc(C=NN)cc1)c1ccccc1
InChIInChI=1S/C23H26N4O4/c1-2-31-21(28)13-20(16-6-4-3-5-7-16)27-23(30)19-12-18(19)22(29)26-17-10-8-15(9-11-17)14-25-24/h3-11,14,18-20H,2,12-13,24H2,1H3,(H,26,29)(H,27,30)
InChIKeyYZFDXRGIRGLYRW-UHFFFAOYSA-N
MW422.49 g/mol
LogP2.36
Rot. Bonds9

About ethyl 3-[[2-[(4-methanehydrazonoylphenyl)carbamoyl]cyclopropanecarbonyl]amino]-3-phenylpropanoate

ethyl 3-[[2-[(4-methanehydrazonoylphenyl)carbamoyl]cyclopropanecarbonyl]amino]-3-phenylpropanoate (PubChem CID 67877425) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is ethyl 3-[[2-[(4-methanehydrazonoylphenyl)carbamoyl]cyclopropanecarbonyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 3-[[2-[(4-methanehydrazonoylphenyl)carbamoyl]cyclopropanecarbonyl]amino]-3-phenylpropanoate
PubChem CID67877425
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Nameethyl 3-[[2-[(4-methanehydrazonoylphenyl)carbamoyl]cyclopropanecarbonyl]amino]-3-phenylpropanoate
SMILESCCOC(=O)CC(NC(=O)C1CC1C(=O)Nc1ccc(C=NN)cc1)c1ccccc1
InChIInChI=1S/C23H26N4O4/c1-2-31-21(28)13-20(16-6-4-3-5-7-16)27-23(30)19-12-18(19)22(29)26-17-10-8-15(9-11-17)14-25-24/h3-11,14,18-20H,2,12-13,24H2,1H3,(H,26,29)(H,27,30)
InChIKeyYZFDXRGIRGLYRW-UHFFFAOYSA-N
XLogP2.36
TPSA122.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[2-[(4-methanehydrazonoylphenyl)carbamoyl]cyclobutanecarbonyl]amino]-3-phenylpropanoic acid
CID 67877386
2-[[2-[(4-methanehydrazonoylphenyl)carbamoyl]cyclopropanecarbonyl]amino]-3-pyridin-3-ylpropanoic acid
CID 67807699
ethyl (3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropanoate
CID 10131981
ethyl 3-[[4-(cyclopropylcarbamoylamino)benzoyl]amino]-3-phenylpropanoate
CID 48588082
ethyl (3S)-3-(oxolane-3-carbonylamino)-3-phenylpropanoate
CID 58782549
(3R)-3-[[(1S,2R)-2-ethoxycyclopropanecarbonyl]amino]-3-phenylpropanoic acid
CID 125145333
ethyl N-[(1R)-3-[(2Z)-2-[[4-(2-anilino-2-oxoethoxy)phenyl]methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate
CID 126011213
ethyl 3-[(7-methyl-2,3-dihydro-1H-indole-2-carbonyl)amino]-3-phenylpropanoate
CID 146395282
(3S)-3-[[2-[(4-methanehydrazonoylphenyl)carbamoylamino]acetyl]amino]-4-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-4-oxobutanoic acid
CID 142666742
ethyl 3-phenyl-3-(1-phenylethylamino)propanoate
CID 76738630
ethyl 3-[(3-acetylphenyl)carbamoylamino]-3-phenylpropanoate
CID 48637923
2-[(2-hydroxy-1-phenylethyl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid
CID 114390983

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[(4-methanehydrazonoylphenyl)carbamoyl]cyclopropanecarbonyl]amino]-3-phenylpropanoate?
The IUPAC name of ethyl 3-[[2-[(4-methanehydrazonoylphenyl)carbamoyl]cyclopropanecarbonyl]amino]-3-phenylpropanoate (CID 67877425) is ethyl 3-[[2-[(4-methanehydrazonoylphenyl)carbamoyl]cyclopropanecarbonyl]amino]-3-phenylpropanoate.
What is the SMILES notation for ethyl 3-[[2-[(4-methanehydrazonoylphenyl)carbamoyl]cyclopropanecarbonyl]amino]-3-phenylpropanoate?
The canonical SMILES for ethyl 3-[[2-[(4-methanehydrazonoylphenyl)carbamoyl]cyclopropanecarbonyl]amino]-3-phenylpropanoate is CCOC(=O)CC(NC(=O)C1CC1C(=O)Nc1ccc(C=NN)cc1)c1ccccc1.
What is the InChIKey of ethyl 3-[[2-[(4-methanehydrazonoylphenyl)carbamoyl]cyclopropanecarbonyl]amino]-3-phenylpropanoate?
The InChIKey is YZFDXRGIRGLYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-2-31-21(28)13-20(16-6-4-3-5-7-16)27-23(30)19-12-18(19)22(29)26-17-10-8-15(9-11-17)14-25-24/h3-11,14,18-20H,2,12-13,24H2,1H3,(H,26,29)(H,27,30).
What are the key properties of ethyl 3-[[2-[(4-methanehydrazonoylphenyl)carbamoyl]cyclopropanecarbonyl]amino]-3-phenylpropanoate?
ethyl 3-[[2-[(4-methanehydrazonoylphenyl)carbamoyl]cyclopropanecarbonyl]amino]-3-phenylpropanoate has a molecular weight of 422.49 g/mol, XLogP of 2.36, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[(4-methanehydrazonoylphenyl)carbamoyl]cyclopropanecarbonyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 67877425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).