2-acetamido-3-[4-[[3-(hydrazinylmethylideneamino)phenyl]carbamoylamino]phenyl]propanoic acid

C19H22N6O4 — CID 21191442

IUPAC2-acetamido-3-[4-[[3-(hydrazinylmethylideneamino)phenyl]carbamoylamino]phenyl]propanoic acid
SMILESCC(=O)NC(Cc1ccc(NC(=O)Nc2cccc(/N=C/NN)c2)cc1)C(=O)O
InChIInChI=1S/C19H22N6O4/c1-12(26)23-17(18(27)28)9-13-5-7-14(8-6-13)24-19(29)25-16-4-2-3-15(10-16)21-11-22-20/h2-8,10-11,17H,9,20H2,1H3,(H,21,22)(H,23,26)(H,27,28)(H2,24,25,29)
InChIKeyUTVUPRALEHQTEG-UHFFFAOYSA-N
MW398.42 g/mol
LogP1.59
Rot. Bonds8

About 2-acetamido-3-[4-[[3-(hydrazinylmethylideneamino)phenyl]carbamoylamino]phenyl]propanoic acid

2-acetamido-3-[4-[[3-(hydrazinylmethylideneamino)phenyl]carbamoylamino]phenyl]propanoic acid (PubChem CID 21191442) has the molecular formula C19H22N6O4 and a molecular weight of 398.42 g/mol. Its IUPAC name is 2-acetamido-3-[4-[[3-(hydrazinylmethylideneamino)phenyl]carbamoylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[4-[[3-(hydrazinylmethylideneamino)phenyl]carbamoylamino]phenyl]propanoic acid
PubChem CID21191442
Molecular FormulaC19H22N6O4
Molecular Weight398.42 g/mol
Exact Mass398.17
IUPAC Name2-acetamido-3-[4-[[3-(hydrazinylmethylideneamino)phenyl]carbamoylamino]phenyl]propanoic acid
SMILESCC(=O)NC(Cc1ccc(NC(=O)Nc2cccc(/N=C/NN)c2)cc1)C(=O)O
InChIInChI=1S/C19H22N6O4/c1-12(26)23-17(18(27)28)9-13-5-7-14(8-6-13)24-19(29)25-16-4-2-3-15(10-16)21-11-22-20/h2-8,10-11,17H,9,20H2,1H3,(H,21,22)(H,23,26)(H,27,28)(H2,24,25,29)
InChIKeyUTVUPRALEHQTEG-UHFFFAOYSA-N
XLogP1.59
TPSA157.94 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.42
LogP ≤ 51.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

(2S)-2-acetamido-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]propanoic acid
CID 70071604
2-benzamido-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]propanoic acid
CID 21191418
(2S)-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]-2-(methoxycarbonylamino)propanoic acid
CID 70071196
(2S)-2-(3,3-dimethylbutanoylamino)-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]propanoic acid
CID 70073147
(2S)-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]-2-(piperidine-1-carbonylamino)propanoic acid
CID 70116249
(2S)-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]-2-(morpholine-4-carbonylamino)propanoic acid
CID 70071906
2-amino-3-[4-[[3-(diaminomethylideneamino)phenyl]carbamoylamino]phenyl]propanoic acid
CID 20666953
(2S)-2-acetamido-3-[4-[[3-(aminomethylamino)benzoyl]amino]phenyl]propanoic acid
CID 70098725
3-[4-[[3-(hydrazinylmethylideneamino)phenyl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 21191381
(2S)-2-[(3-acetylphenyl)carbamoylamino]-3-phenylpropanoic acid
CID 941056
(2S)-2-acetamido-3-(3-acetylphenyl)propanoic acid
CID 167735603
(2S)-2-(3,3-dimethylbutanoylamino)-3-[4-[[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]propanoic acid
CID 70096435

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[4-[[3-(hydrazinylmethylideneamino)phenyl]carbamoylamino]phenyl]propanoic acid?
The IUPAC name of 2-acetamido-3-[4-[[3-(hydrazinylmethylideneamino)phenyl]carbamoylamino]phenyl]propanoic acid (CID 21191442) is 2-acetamido-3-[4-[[3-(hydrazinylmethylideneamino)phenyl]carbamoylamino]phenyl]propanoic acid.
What is the SMILES notation for 2-acetamido-3-[4-[[3-(hydrazinylmethylideneamino)phenyl]carbamoylamino]phenyl]propanoic acid?
The canonical SMILES for 2-acetamido-3-[4-[[3-(hydrazinylmethylideneamino)phenyl]carbamoylamino]phenyl]propanoic acid is CC(=O)NC(Cc1ccc(NC(=O)Nc2cccc(/N=C/NN)c2)cc1)C(=O)O.
What is the InChIKey of 2-acetamido-3-[4-[[3-(hydrazinylmethylideneamino)phenyl]carbamoylamino]phenyl]propanoic acid?
The InChIKey is UTVUPRALEHQTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O4/c1-12(26)23-17(18(27)28)9-13-5-7-14(8-6-13)24-19(29)25-16-4-2-3-15(10-16)21-11-22-20/h2-8,10-11,17H,9,20H2,1H3,(H,21,22)(H,23,26)(H,27,28)(H2,24,25,29).
What are the key properties of 2-acetamido-3-[4-[[3-(hydrazinylmethylideneamino)phenyl]carbamoylamino]phenyl]propanoic acid?
2-acetamido-3-[4-[[3-(hydrazinylmethylideneamino)phenyl]carbamoylamino]phenyl]propanoic acid has a molecular weight of 398.42 g/mol, XLogP of 1.59, 8 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[4-[[3-(hydrazinylmethylideneamino)phenyl]carbamoylamino]phenyl]propanoic acid is sourced from PubChem (CID 21191442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).