2-amino-3-[4-[(E)-(propan-2-ylhydrazinylidene)methyl]cyclohexa-2,4-dien-1-yl]propanoic acid

C13H21N3O2 — CID 143810488

IUPAC2-amino-3-[4-[(E)-(propan-2-ylhydrazinylidene)methyl]cyclohexa-2,4-dien-1-yl]propanoic acid
SMILESCC(C)N/N=C/C1=CCC(CC(N)C(=O)O)C=C1
InChIInChI=1S/C13H21N3O2/c1-9(2)16-15-8-11-5-3-10(4-6-11)7-12(14)13(17)18/h3,5-6,8-10,12,16H,4,7,14H2,1-2H3,(H,17,18)/b15-8+
InChIKeyXOAMMEXKQTWJNO-OVCLIPMQSA-N
MW251.33 g/mol
LogP1.27
Rot. Bonds6

About 2-amino-3-[4-[(E)-(propan-2-ylhydrazinylidene)methyl]cyclohexa-2,4-dien-1-yl]propanoic acid

2-amino-3-[4-[(E)-(propan-2-ylhydrazinylidene)methyl]cyclohexa-2,4-dien-1-yl]propanoic acid (PubChem CID 143810488) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-amino-3-[4-[(E)-(propan-2-ylhydrazinylidene)methyl]cyclohexa-2,4-dien-1-yl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-[(E)-(propan-2-ylhydrazinylidene)methyl]cyclohexa-2,4-dien-1-yl]propanoic acid
PubChem CID143810488
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name2-amino-3-[4-[(E)-(propan-2-ylhydrazinylidene)methyl]cyclohexa-2,4-dien-1-yl]propanoic acid
SMILESCC(C)N/N=C/C1=CCC(CC(N)C(=O)O)C=C1
InChIInChI=1S/C13H21N3O2/c1-9(2)16-15-8-11-5-3-10(4-6-11)7-12(14)13(17)18/h3,5-6,8-10,12,16H,4,7,14H2,1-2H3,(H,17,18)/b15-8+
InChIKeyXOAMMEXKQTWJNO-OVCLIPMQSA-N
XLogP1.27
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

(2S)-2-amino-3-(4-methylcyclohexyl)propanoic acid
CID 59382839
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CID 123873971
2-amino-3-cyclopropylpropanoic acid
CID 519178
2-amino-3-(4,4-dihydroxycyclohexa-2,5-dien-1-yl)propanoic acid
CID 70071102
2-amino-3-(2-hydroxy-3-oxo-4,5-dihydroazaborinin-5-yl)propanoic acid
CID 123340536
2-amino-3-(4-propan-2-ylanilino)propanoic acid
CID 103233337
3-amino-4-methyl-1-(4-morpholin-4-ylcyclohexa-2,4-dien-1-yl)hexan-2-one
CID 91114607
2-amino-3-[(1R)-2-methylidenecyclopropyl]propanoic acid
CID 175266856
(2R)-2-amino-3-(2-methylidenecyclopropyl)propanoic acid
CID 131034115
2-amino-3-(3-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)propanoic acid
CID 58746392
(2S)-2-amino-3-(4,5-dihydro-1H-imidazol-5-yl)propanoic acid
CID 67425595
(2S)-2-amino-3-(2H-selenopyran-2-yl)propanoic acid
CID 175759648

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-[(E)-(propan-2-ylhydrazinylidene)methyl]cyclohexa-2,4-dien-1-yl]propanoic acid?
The IUPAC name of 2-amino-3-[4-[(E)-(propan-2-ylhydrazinylidene)methyl]cyclohexa-2,4-dien-1-yl]propanoic acid (CID 143810488) is 2-amino-3-[4-[(E)-(propan-2-ylhydrazinylidene)methyl]cyclohexa-2,4-dien-1-yl]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-[(E)-(propan-2-ylhydrazinylidene)methyl]cyclohexa-2,4-dien-1-yl]propanoic acid?
The canonical SMILES for 2-amino-3-[4-[(E)-(propan-2-ylhydrazinylidene)methyl]cyclohexa-2,4-dien-1-yl]propanoic acid is CC(C)N/N=C/C1=CCC(CC(N)C(=O)O)C=C1.
What is the InChIKey of 2-amino-3-[4-[(E)-(propan-2-ylhydrazinylidene)methyl]cyclohexa-2,4-dien-1-yl]propanoic acid?
The InChIKey is XOAMMEXKQTWJNO-OVCLIPMQSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-9(2)16-15-8-11-5-3-10(4-6-11)7-12(14)13(17)18/h3,5-6,8-10,12,16H,4,7,14H2,1-2H3,(H,17,18)/b15-8+.
What are the key properties of 2-amino-3-[4-[(E)-(propan-2-ylhydrazinylidene)methyl]cyclohexa-2,4-dien-1-yl]propanoic acid?
2-amino-3-[4-[(E)-(propan-2-ylhydrazinylidene)methyl]cyclohexa-2,4-dien-1-yl]propanoic acid has a molecular weight of 251.33 g/mol, XLogP of 1.27, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-[(E)-(propan-2-ylhydrazinylidene)methyl]cyclohexa-2,4-dien-1-yl]propanoic acid is sourced from PubChem (CID 143810488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).