(E)-2-(2,3-dihydro-1H-indene-1-carbonylamino)hex-4-enoic acid

C16H19NO3 — CID 120692514

IUPAC(E)-2-(2,3-dihydro-1H-indene-1-carbonylamino)hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)C1CCc2ccccc21)C(=O)O
InChIInChI=1S/C16H19NO3/c1-2-3-8-14(16(19)20)17-15(18)13-10-9-11-6-4-5-7-12(11)13/h2-7,13-14H,8-10H2,1H3,(H,17,18)(H,19,20)/b3-2+
InChIKeyKBTHDGGGENMALU-NSCUHMNNSA-N
MW273.33 g/mol
LogP2.25
Rot. Bonds5

About (E)-2-(2,3-dihydro-1H-indene-1-carbonylamino)hex-4-enoic acid

(E)-2-(2,3-dihydro-1H-indene-1-carbonylamino)hex-4-enoic acid (PubChem CID 120692514) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is (E)-2-(2,3-dihydro-1H-indene-1-carbonylamino)hex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-(2,3-dihydro-1H-indene-1-carbonylamino)hex-4-enoic acid
PubChem CID120692514
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name(E)-2-(2,3-dihydro-1H-indene-1-carbonylamino)hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)C1CCc2ccccc21)C(=O)O
InChIInChI=1S/C16H19NO3/c1-2-3-8-14(16(19)20)17-15(18)13-10-9-11-6-4-5-7-12(11)13/h2-7,13-14H,8-10H2,1H3,(H,17,18)(H,19,20)/b3-2+
InChIKeyKBTHDGGGENMALU-NSCUHMNNSA-N
XLogP2.25
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(2,3-dihydro-1H-indene-1-carbonylamino)-4-methylpentanoic acid
CID 119364620
(E)-2-(3,4-dihydro-2H-chromene-4-carbonylamino)hex-4-enoic acid
CID 120693025
3-(2,3-dihydro-1H-indene-1-carbonylamino)butanoic acid
CID 119221067
(2S)-2-(2,3-dihydro-1H-indene-1-carbonylamino)propanoic acid
CID 119238189
(E)-2-[(1-benzoylpiperidine-4-carbonyl)amino]hex-4-enoic acid
CID 120692929
3-pyridin-4-yl-2-(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)propanoic acid
CID 138005426
(E)-2-[(1-benzylpyrrolidine-2-carbonyl)amino]hex-4-enoic acid
CID 120694302
2-methyl-3-(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)propanoic acid
CID 62674806
(2R)-4-amino-2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-4-oxobutanoic acid
CID 107821221
(2R)-2-phenyl-2-(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)acetic acid
CID 119367745
(E)-2-[[2-(2-oxo-3,4-dihydroquinolin-1-yl)acetyl]amino]hex-4-enoic acid
CID 120694245
N-benzhydryl-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 57256640

Frequently Asked Questions

What is the IUPAC name of (E)-2-(2,3-dihydro-1H-indene-1-carbonylamino)hex-4-enoic acid?
The IUPAC name of (E)-2-(2,3-dihydro-1H-indene-1-carbonylamino)hex-4-enoic acid (CID 120692514) is (E)-2-(2,3-dihydro-1H-indene-1-carbonylamino)hex-4-enoic acid.
What is the SMILES notation for (E)-2-(2,3-dihydro-1H-indene-1-carbonylamino)hex-4-enoic acid?
The canonical SMILES for (E)-2-(2,3-dihydro-1H-indene-1-carbonylamino)hex-4-enoic acid is C/C=C/CC(NC(=O)C1CCc2ccccc21)C(=O)O.
What is the InChIKey of (E)-2-(2,3-dihydro-1H-indene-1-carbonylamino)hex-4-enoic acid?
The InChIKey is KBTHDGGGENMALU-NSCUHMNNSA-N. The full InChI is InChI=1S/C16H19NO3/c1-2-3-8-14(16(19)20)17-15(18)13-10-9-11-6-4-5-7-12(11)13/h2-7,13-14H,8-10H2,1H3,(H,17,18)(H,19,20)/b3-2+.
What are the key properties of (E)-2-(2,3-dihydro-1H-indene-1-carbonylamino)hex-4-enoic acid?
(E)-2-(2,3-dihydro-1H-indene-1-carbonylamino)hex-4-enoic acid has a molecular weight of 273.33 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(2,3-dihydro-1H-indene-1-carbonylamino)hex-4-enoic acid is sourced from PubChem (CID 120692514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).