2-[[3-[4-[(acetylhydrazinylidene)methyl]phenyl]-2-aminopropanoyl]amino]acetic acid

C14H18N4O4 — CID 72565126

IUPAC2-[[3-[4-[(acetylhydrazinylidene)methyl]phenyl]-2-aminopropanoyl]amino]acetic acid
SMILESCC(=O)NN=Cc1ccc(CC(N)C(=O)NCC(=O)O)cc1
InChIInChI=1S/C14H18N4O4/c1-9(19)18-17-7-11-4-2-10(3-5-11)6-12(15)14(22)16-8-13(20)21/h2-5,7,12H,6,8,15H2,1H3,(H,16,22)(H,18,19)(H,20,21)
InChIKeyAYCRKCJPDGJTSV-UHFFFAOYSA-N
MW306.32 g/mol
LogP-0.77
Rot. Bonds7

About 2-[[3-[4-[(acetylhydrazinylidene)methyl]phenyl]-2-aminopropanoyl]amino]acetic acid

2-[[3-[4-[(acetylhydrazinylidene)methyl]phenyl]-2-aminopropanoyl]amino]acetic acid (PubChem CID 72565126) has the molecular formula C14H18N4O4 and a molecular weight of 306.32 g/mol. Its IUPAC name is 2-[[3-[4-[(acetylhydrazinylidene)methyl]phenyl]-2-aminopropanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[3-[4-[(acetylhydrazinylidene)methyl]phenyl]-2-aminopropanoyl]amino]acetic acid
PubChem CID72565126
Molecular FormulaC14H18N4O4
Molecular Weight306.32 g/mol
Exact Mass306.13
IUPAC Name2-[[3-[4-[(acetylhydrazinylidene)methyl]phenyl]-2-aminopropanoyl]amino]acetic acid
SMILESCC(=O)NN=Cc1ccc(CC(N)C(=O)NCC(=O)O)cc1
InChIInChI=1S/C14H18N4O4/c1-9(19)18-17-7-11-4-2-10(3-5-11)6-12(15)14(22)16-8-13(20)21/h2-5,7,12H,6,8,15H2,1H3,(H,16,22)(H,18,19)(H,20,21)
InChIKeyAYCRKCJPDGJTSV-UHFFFAOYSA-N
XLogP-0.77
TPSA133.88 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 5-0.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(2E)-2-(acetylhydrazinylidene)ethyl]phenyl]-2-aminopropanoic acid
CID 24754002
2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetic acid
CID 5060023
2-amino-3-[4-[(E)-(formylhydrazinylidene)methyl]phenyl]propanoic acid
CID 59658380
N-[(4-aminophenyl)methylideneamino]acetamide
CID 123694049
(2S)-2-amino-3-[4-(2-oxopropyliminomethyl)phenyl]propanoic acid
CID 58271861
2-[(2-amino-3-thiophen-3-ylpropanoyl)amino]acetic acid
CID 78069023
2-[[2-[[2-[[(2S)-2-[[2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 175957602
2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]acetic acid
CID 91976188
2-[[(2S)-5-amino-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]acetic acid
CID 175702731
2-amino-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-phenylpropanamide
CID 164718436
3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[1-(carboxymethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 19951512
methyl 2-[(2-amino-3-phenylpropanoyl)amino]acetate;hydrochloride
CID 70536433

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4-[(acetylhydrazinylidene)methyl]phenyl]-2-aminopropanoyl]amino]acetic acid?
The IUPAC name of 2-[[3-[4-[(acetylhydrazinylidene)methyl]phenyl]-2-aminopropanoyl]amino]acetic acid (CID 72565126) is 2-[[3-[4-[(acetylhydrazinylidene)methyl]phenyl]-2-aminopropanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[3-[4-[(acetylhydrazinylidene)methyl]phenyl]-2-aminopropanoyl]amino]acetic acid?
The canonical SMILES for 2-[[3-[4-[(acetylhydrazinylidene)methyl]phenyl]-2-aminopropanoyl]amino]acetic acid is CC(=O)NN=Cc1ccc(CC(N)C(=O)NCC(=O)O)cc1.
What is the InChIKey of 2-[[3-[4-[(acetylhydrazinylidene)methyl]phenyl]-2-aminopropanoyl]amino]acetic acid?
The InChIKey is AYCRKCJPDGJTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O4/c1-9(19)18-17-7-11-4-2-10(3-5-11)6-12(15)14(22)16-8-13(20)21/h2-5,7,12H,6,8,15H2,1H3,(H,16,22)(H,18,19)(H,20,21).
What are the key properties of 2-[[3-[4-[(acetylhydrazinylidene)methyl]phenyl]-2-aminopropanoyl]amino]acetic acid?
2-[[3-[4-[(acetylhydrazinylidene)methyl]phenyl]-2-aminopropanoyl]amino]acetic acid has a molecular weight of 306.32 g/mol, XLogP of -0.77, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[4-[(acetylhydrazinylidene)methyl]phenyl]-2-aminopropanoyl]amino]acetic acid is sourced from PubChem (CID 72565126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).