2-[[2-[(4-methanehydrazonoylphenyl)carbamoyl]cyclopropanecarbonyl]amino]-3-pyridin-3-ylpropanoic acid

C20H21N5O4 — CID 67807699

IUPAC2-[[2-[(4-methanehydrazonoylphenyl)carbamoyl]cyclopropanecarbonyl]amino]-3-pyridin-3-ylpropanoic acid
SMILESNN=Cc1ccc(NC(=O)C2CC2C(=O)NC(Cc2cccnc2)C(=O)O)cc1
InChIInChI=1S/C20H21N5O4/c21-23-11-12-3-5-14(6-4-12)24-18(26)15-9-16(15)19(27)25-17(20(28)29)8-13-2-1-7-22-10-13/h1-7,10-11,15-17H,8-9,21H2,(H,24,26)(H,25,27)(H,28,29)
InChIKeyZJGGZQXCIXSNMK-UHFFFAOYSA-N
MW395.42 g/mol
LogP0.76
Rot. Bonds8

About 2-[[2-[(4-methanehydrazonoylphenyl)carbamoyl]cyclopropanecarbonyl]amino]-3-pyridin-3-ylpropanoic acid

2-[[2-[(4-methanehydrazonoylphenyl)carbamoyl]cyclopropanecarbonyl]amino]-3-pyridin-3-ylpropanoic acid (PubChem CID 67807699) has the molecular formula C20H21N5O4 and a molecular weight of 395.42 g/mol. Its IUPAC name is 2-[[2-[(4-methanehydrazonoylphenyl)carbamoyl]cyclopropanecarbonyl]amino]-3-pyridin-3-ylpropanoic acid.

Molecular Properties

Compound Name2-[[2-[(4-methanehydrazonoylphenyl)carbamoyl]cyclopropanecarbonyl]amino]-3-pyridin-3-ylpropanoic acid
PubChem CID67807699
Molecular FormulaC20H21N5O4
Molecular Weight395.42 g/mol
Exact Mass395.16
IUPAC Name2-[[2-[(4-methanehydrazonoylphenyl)carbamoyl]cyclopropanecarbonyl]amino]-3-pyridin-3-ylpropanoic acid
SMILESNN=Cc1ccc(NC(=O)C2CC2C(=O)NC(Cc2cccnc2)C(=O)O)cc1
InChIInChI=1S/C20H21N5O4/c21-23-11-12-3-5-14(6-4-12)24-18(26)15-9-16(15)19(27)25-17(20(28)29)8-13-2-1-7-22-10-13/h1-7,10-11,15-17H,8-9,21H2,(H,24,26)(H,25,27)(H,28,29)
InChIKeyZJGGZQXCIXSNMK-UHFFFAOYSA-N
XLogP0.76
TPSA146.77 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 50.76
H-Bond Donors ≤ 54
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
(3S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-[[4-(4-methanehydrazonoylanilino)-4-oxobut-2-enoyl]amino]-4-oxobutanoic acid
CID 70055914
(2S)-2-(prop-2-enoxycarbonylamino)-3-pyridin-3-ylpropanoic acid
CID 7408759
(2S)-2-(methoxycarbonylamino)-3-pyridin-3-ylpropanoic acid
CID 59166442
(2S)-2-[[2-(methylamino)acetyl]amino]-3-pyridin-3-ylpropanoic acid
CID 175888348
(2R)-3-phenyl-2-[(2-pyridin-3-ylacetyl)amino]propanoic acid
CID 103804335
(2S)-2-[(4-aminophenyl)methoxycarbonylamino]-3-pyridin-3-ylpropanoic acid
CID 146337673
2-[(1-anilino-1-oxo-3-phenylpropan-2-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 119184676
(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-pyridin-3-ylpropanoic acid
CID 20793889
(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoic acid
CID 87378706
2-[(2-methylbenzoyl)amino]-3-pyridin-3-ylpropanoic acid
CID 166310358
(2S)-3-phenyl-2-(pyridin-3-ylamino)propanoic acid;dihydrochloride
CID 141048608

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-methanehydrazonoylphenyl)carbamoyl]cyclopropanecarbonyl]amino]-3-pyridin-3-ylpropanoic acid?
The IUPAC name of 2-[[2-[(4-methanehydrazonoylphenyl)carbamoyl]cyclopropanecarbonyl]amino]-3-pyridin-3-ylpropanoic acid (CID 67807699) is 2-[[2-[(4-methanehydrazonoylphenyl)carbamoyl]cyclopropanecarbonyl]amino]-3-pyridin-3-ylpropanoic acid.
What is the SMILES notation for 2-[[2-[(4-methanehydrazonoylphenyl)carbamoyl]cyclopropanecarbonyl]amino]-3-pyridin-3-ylpropanoic acid?
The canonical SMILES for 2-[[2-[(4-methanehydrazonoylphenyl)carbamoyl]cyclopropanecarbonyl]amino]-3-pyridin-3-ylpropanoic acid is NN=Cc1ccc(NC(=O)C2CC2C(=O)NC(Cc2cccnc2)C(=O)O)cc1.
What is the InChIKey of 2-[[2-[(4-methanehydrazonoylphenyl)carbamoyl]cyclopropanecarbonyl]amino]-3-pyridin-3-ylpropanoic acid?
The InChIKey is ZJGGZQXCIXSNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4/c21-23-11-12-3-5-14(6-4-12)24-18(26)15-9-16(15)19(27)25-17(20(28)29)8-13-2-1-7-22-10-13/h1-7,10-11,15-17H,8-9,21H2,(H,24,26)(H,25,27)(H,28,29).
What are the key properties of 2-[[2-[(4-methanehydrazonoylphenyl)carbamoyl]cyclopropanecarbonyl]amino]-3-pyridin-3-ylpropanoic acid?
2-[[2-[(4-methanehydrazonoylphenyl)carbamoyl]cyclopropanecarbonyl]amino]-3-pyridin-3-ylpropanoic acid has a molecular weight of 395.42 g/mol, XLogP of 0.76, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-methanehydrazonoylphenyl)carbamoyl]cyclopropanecarbonyl]amino]-3-pyridin-3-ylpropanoic acid is sourced from PubChem (CID 67807699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).