3-[[2-[[4-(hydrazinylmethylideneamino)-3-phenylbutanoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoic acid

C21H26N6O4 — CID 19063161

IUPAC3-[[2-[[4-(hydrazinylmethylideneamino)-3-phenylbutanoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoic acid
SMILESNN/C=N/CC(CC(=O)NCC(=O)NC(CC(=O)O)c1cccnc1)c1ccccc1
InChIInChI=1S/C21H26N6O4/c22-26-14-24-12-17(15-5-2-1-3-6-15)9-19(28)25-13-20(29)27-18(10-21(30)31)16-7-4-8-23-11-16/h1-8,11,14,17-18H,9-10,12-13,22H2,(H,24,26)(H,25,28)(H,27,29)(H,30,31)
InChIKeyCNPZWQABSVQJBI-UHFFFAOYSA-N
MW426.48 g/mol
LogP0.50
Rot. Bonds12

About 3-[[2-[[4-(hydrazinylmethylideneamino)-3-phenylbutanoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoic acid

3-[[2-[[4-(hydrazinylmethylideneamino)-3-phenylbutanoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoic acid (PubChem CID 19063161) has the molecular formula C21H26N6O4 and a molecular weight of 426.48 g/mol. Its IUPAC name is 3-[[2-[[4-(hydrazinylmethylideneamino)-3-phenylbutanoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoic acid.

Molecular Properties

Compound Name3-[[2-[[4-(hydrazinylmethylideneamino)-3-phenylbutanoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoic acid
PubChem CID19063161
Molecular FormulaC21H26N6O4
Molecular Weight426.48 g/mol
Exact Mass426.20
IUPAC Name3-[[2-[[4-(hydrazinylmethylideneamino)-3-phenylbutanoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoic acid
SMILESNN/C=N/CC(CC(=O)NCC(=O)NC(CC(=O)O)c1cccnc1)c1ccccc1
InChIInChI=1S/C21H26N6O4/c22-26-14-24-12-17(15-5-2-1-3-6-15)9-19(28)25-13-20(29)27-18(10-21(30)31)16-7-4-8-23-11-16/h1-8,11,14,17-18H,9-10,12-13,22H2,(H,24,26)(H,25,28)(H,27,29)(H,30,31)
InChIKeyCNPZWQABSVQJBI-UHFFFAOYSA-N
XLogP0.50
TPSA158.80 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 50.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[[2-[[4-(hydrazinylmethylideneamino)-3-phenylbutanoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoic acid with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[[2-[[4-(hydrazinylmethylideneamino)-3-phenylbutanoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoate
CID 19063158
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoic acid
CID 2761784
ethyl 2-[[2-[4-(hydrazinylmethylideneamino)butanoylamino]acetyl]amino]-3-pyridin-3-ylpropanoate
CID 19063163
3-(furan-2-carbonylamino)-3-pyridin-3-ylpropanoic acid
CID 82090064
3,4-diamino-4-pyridin-3-ylbutanoic acid
CID 116942862
ethyl 3-[(2-aminoacetyl)amino]-3-pyridin-3-ylpropanoate;dihydrochloride
CID 70248930
ethyl 3-[[2-[[3-(phenylcarbamoylamino)benzoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoate
CID 22608684
(3S)-4-methyl-3-pyridin-3-ylpentanoic acid
CID 95426489
3-[[2-(methylamino)acetyl]amino]-3-phenylpropanoic acid
CID 61159316
3-(dimethylamino)-3-pyridin-3-ylpropanoic acid
CID 64526600
3,3-diphenyl-N-(pyridin-3-ylmethyl)propanamide
CID 690534
ethyl 3-[[2-[[3-[(N'-benzylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoate
CID 20745446

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[4-(hydrazinylmethylideneamino)-3-phenylbutanoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoic acid?
The IUPAC name of 3-[[2-[[4-(hydrazinylmethylideneamino)-3-phenylbutanoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoic acid (CID 19063161) is 3-[[2-[[4-(hydrazinylmethylideneamino)-3-phenylbutanoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoic acid.
What is the SMILES notation for 3-[[2-[[4-(hydrazinylmethylideneamino)-3-phenylbutanoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoic acid?
The canonical SMILES for 3-[[2-[[4-(hydrazinylmethylideneamino)-3-phenylbutanoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoic acid is NN/C=N/CC(CC(=O)NCC(=O)NC(CC(=O)O)c1cccnc1)c1ccccc1.
What is the InChIKey of 3-[[2-[[4-(hydrazinylmethylideneamino)-3-phenylbutanoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoic acid?
The InChIKey is CNPZWQABSVQJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O4/c22-26-14-24-12-17(15-5-2-1-3-6-15)9-19(28)25-13-20(29)27-18(10-21(30)31)16-7-4-8-23-11-16/h1-8,11,14,17-18H,9-10,12-13,22H2,(H,24,26)(H,25,28)(H,27,29)(H,30,31).
What are the key properties of 3-[[2-[[4-(hydrazinylmethylideneamino)-3-phenylbutanoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoic acid?
3-[[2-[[4-(hydrazinylmethylideneamino)-3-phenylbutanoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoic acid has a molecular weight of 426.48 g/mol, XLogP of 0.50, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[4-(hydrazinylmethylideneamino)-3-phenylbutanoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoic acid is sourced from PubChem (CID 19063161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).