3-cyclopropyl-2-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]propanoic acid

C17H22N4O4 — CID 70210728

IUPAC3-cyclopropyl-2-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]propanoic acid
SMILESNN=Cc1ccc(NC(=O)CCC(=O)NC(CC2CC2)C(=O)O)cc1
InChIInChI=1S/C17H22N4O4/c18-19-10-12-3-5-13(6-4-12)20-15(22)7-8-16(23)21-14(17(24)25)9-11-1-2-11/h3-6,10-11,14H,1-2,7-9,18H2,(H,20,22)(H,21,23)(H,24,25)
InChIKeyNCDWJRPKURPDNO-UHFFFAOYSA-N
MW346.39 g/mol
LogP1.07
Rot. Bonds9

About 3-cyclopropyl-2-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]propanoic acid

3-cyclopropyl-2-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]propanoic acid (PubChem CID 70210728) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is 3-cyclopropyl-2-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-2-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]propanoic acid
PubChem CID70210728
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC Name3-cyclopropyl-2-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]propanoic acid
SMILESNN=Cc1ccc(NC(=O)CCC(=O)NC(CC2CC2)C(=O)O)cc1
InChIInChI=1S/C17H22N4O4/c18-19-10-12-3-5-13(6-4-12)20-15(22)7-8-16(23)21-14(17(24)25)9-11-1-2-11/h3-6,10-11,14H,1-2,7-9,18H2,(H,20,22)(H,21,23)(H,24,25)
InChIKeyNCDWJRPKURPDNO-UHFFFAOYSA-N
XLogP1.07
TPSA133.88 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 51.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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'}

Analyze 3-cyclopropyl-2-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]propanoic acid with MolForge

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Related Compounds

N'-(2,4-dimethylpentan-3-yl)-N-(4-methanehydrazonoylphenyl)butanediamide
CID 142639904
(3S)-4-hydroxy-3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]butanoic acid
CID 70061469
N,N'-bis(4-methanehydrazonoylphenyl)heptanediamide
CID 68508823
3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]hex-5-enoic acid
CID 70063052
3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]oxy-3-oxopropanoic acid
CID 173253547
3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]-5-methoxyhexanoic acid
CID 67877292
N'-(4-methanehydrazonoylphenyl)-N-propylbutanediamide
CID 142639898
N-(4-methanehydrazonoylphenyl)-3-(6-oxooxan-2-yl)propanamide
CID 70077971
ethyl 3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]-5-trimethylsilylpent-4-ynoate
CID 70061349
[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino] 2-(3,4-difluorophenyl)propanoate
CID 173251422
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

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-2-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]propanoic acid?
The IUPAC name of 3-cyclopropyl-2-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]propanoic acid (CID 70210728) is 3-cyclopropyl-2-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]propanoic acid.
What is the SMILES notation for 3-cyclopropyl-2-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]propanoic acid?
The canonical SMILES for 3-cyclopropyl-2-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]propanoic acid is NN=Cc1ccc(NC(=O)CCC(=O)NC(CC2CC2)C(=O)O)cc1.
What is the InChIKey of 3-cyclopropyl-2-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]propanoic acid?
The InChIKey is NCDWJRPKURPDNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4/c18-19-10-12-3-5-13(6-4-12)20-15(22)7-8-16(23)21-14(17(24)25)9-11-1-2-11/h3-6,10-11,14H,1-2,7-9,18H2,(H,20,22)(H,21,23)(H,24,25).
What are the key properties of 3-cyclopropyl-2-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]propanoic acid?
3-cyclopropyl-2-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]propanoic acid has a molecular weight of 346.39 g/mol, XLogP of 1.07, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-2-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]propanoic acid is sourced from PubChem (CID 70210728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).