3-[[1-[(E)-5-anilino-2-methyl-3-methylidenepent-4-en-2-yl]naphthalen-2-yl]amino]propanoic acid

C26H28N2O2 — CID 145488800

IUPAC3-[[1-[(E)-5-anilino-2-methyl-3-methylidenepent-4-en-2-yl]naphthalen-2-yl]amino]propanoic acid
SMILESC=C(/C=C/Nc1ccccc1)C(C)(C)c1c(NCCC(=O)O)ccc2ccccc12
InChIInChI=1S/C26H28N2O2/c1-19(15-17-27-21-10-5-4-6-11-21)26(2,3)25-22-12-8-7-9-20(22)13-14-23(25)28-18-16-24(29)30/h4-15,17,27-28H,1,16,18H2,2-3H3,(H,29,30)/b17-15+
InChIKeySDRBIEKTZRXGSQ-BMRADRMJSA-N
MW400.52 g/mol
LogP6.19
Rot. Bonds9

About 3-[[1-[(E)-5-anilino-2-methyl-3-methylidenepent-4-en-2-yl]naphthalen-2-yl]amino]propanoic acid

3-[[1-[(E)-5-anilino-2-methyl-3-methylidenepent-4-en-2-yl]naphthalen-2-yl]amino]propanoic acid (PubChem CID 145488800) has the molecular formula C26H28N2O2 and a molecular weight of 400.52 g/mol. Its IUPAC name is 3-[[1-[(E)-5-anilino-2-methyl-3-methylidenepent-4-en-2-yl]naphthalen-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[1-[(E)-5-anilino-2-methyl-3-methylidenepent-4-en-2-yl]naphthalen-2-yl]amino]propanoic acid
PubChem CID145488800
Molecular FormulaC26H28N2O2
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Name3-[[1-[(E)-5-anilino-2-methyl-3-methylidenepent-4-en-2-yl]naphthalen-2-yl]amino]propanoic acid
SMILESC=C(/C=C/Nc1ccccc1)C(C)(C)c1c(NCCC(=O)O)ccc2ccccc12
InChIInChI=1S/C26H28N2O2/c1-19(15-17-27-21-10-5-4-6-11-21)26(2,3)25-22-12-8-7-9-20(22)13-14-23(25)28-18-16-24(29)30/h4-15,17,27-28H,1,16,18H2,2-3H3,(H,29,30)/b17-15+
InChIKeySDRBIEKTZRXGSQ-BMRADRMJSA-N
XLogP6.19
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.52
LogP ≤ 56.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-[[1-[(4E,6E,8E,10E)-2-methyl-3-methylidene-10-(1,1,3-trimethylbenzo[e]indol-2-ylidene)deca-4,6,8-trien-2-yl]naphthalen-2-yl]amino]propanoic acid
CID 145242614
1-[(4E,6E)-7-anilino-2-methyl-1-phenylhepta-4,6-dien-2-yl]-N-propylnaphthalen-2-amine
CID 145488822
3-[[1-[(4E,6E,8E,10E)-10-(1,1-dimethyl-3-propylbenzo[e]indol-2-ylidene)-2-methyldeca-4,6,8-trien-2-yl]naphthalen-2-yl]amino]propanoic acid
CID 145337998
4-[[1-[(4E,6E,8E,10E)-10-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]-2-methyl-3-methylidenedeca-4,6,8-trien-2-yl]naphthalen-2-yl]amino]butane-1-sulfonic acid
CID 89333062
3-(2-ethenylanilino)propanoic acid
CID 174297472
3-methyl-3-(2-methylnaphthalen-1-yl)butanoic acid
CID 81432278
3-(2-methoxycarbonylanilino)propanoic acid
CID 15046919
3-(phthalazin-1-ylamino)propanoic acid
CID 43419849
2-carboxyethyl-[1-[(4E,6E,8E,10E)-2-methyl-3-methylidene-10-(1,1,3-trimethylbenzo[e]indol-2-ylidene)deca-4,6,8-trien-2-yl]naphthalen-2-yl]azanium
CID 145242613
3-(4-anilinoanilino)propanoic acid
CID 54336200
(E)-3-anilino-1-(4-tert-butylphenyl)prop-2-en-1-one
CID 139030211
(Z)-3-anilinoprop-2-enamide
CID 143937122

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(E)-5-anilino-2-methyl-3-methylidenepent-4-en-2-yl]naphthalen-2-yl]amino]propanoic acid?
The IUPAC name of 3-[[1-[(E)-5-anilino-2-methyl-3-methylidenepent-4-en-2-yl]naphthalen-2-yl]amino]propanoic acid (CID 145488800) is 3-[[1-[(E)-5-anilino-2-methyl-3-methylidenepent-4-en-2-yl]naphthalen-2-yl]amino]propanoic acid.
What is the SMILES notation for 3-[[1-[(E)-5-anilino-2-methyl-3-methylidenepent-4-en-2-yl]naphthalen-2-yl]amino]propanoic acid?
The canonical SMILES for 3-[[1-[(E)-5-anilino-2-methyl-3-methylidenepent-4-en-2-yl]naphthalen-2-yl]amino]propanoic acid is C=C(/C=C/Nc1ccccc1)C(C)(C)c1c(NCCC(=O)O)ccc2ccccc12.
What is the InChIKey of 3-[[1-[(E)-5-anilino-2-methyl-3-methylidenepent-4-en-2-yl]naphthalen-2-yl]amino]propanoic acid?
The InChIKey is SDRBIEKTZRXGSQ-BMRADRMJSA-N. The full InChI is InChI=1S/C26H28N2O2/c1-19(15-17-27-21-10-5-4-6-11-21)26(2,3)25-22-12-8-7-9-20(22)13-14-23(25)28-18-16-24(29)30/h4-15,17,27-28H,1,16,18H2,2-3H3,(H,29,30)/b17-15+.
What are the key properties of 3-[[1-[(E)-5-anilino-2-methyl-3-methylidenepent-4-en-2-yl]naphthalen-2-yl]amino]propanoic acid?
3-[[1-[(E)-5-anilino-2-methyl-3-methylidenepent-4-en-2-yl]naphthalen-2-yl]amino]propanoic acid has a molecular weight of 400.52 g/mol, XLogP of 6.19, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(E)-5-anilino-2-methyl-3-methylidenepent-4-en-2-yl]naphthalen-2-yl]amino]propanoic acid is sourced from PubChem (CID 145488800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).