2-[[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]amino]acetic acid

C17H22N2O4 — CID 118144306

IUPAC2-[[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]amino]acetic acid
SMILESCN(C)C(=O)CCC/C=C\c1cccc(C(=O)NCC(=O)O)c1
InChIInChI=1S/C17H22N2O4/c1-19(2)15(20)10-5-3-4-7-13-8-6-9-14(11-13)17(23)18-12-16(21)22/h4,6-9,11H,3,5,10,12H2,1-2H3,(H,18,23)(H,21,22)/b7-4-
InChIKeyLTLJMDBCWRADLR-DAXSKMNVSA-N
MW318.37 g/mol
LogP1.77
Rot. Bonds8

About 2-[[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]amino]acetic acid

2-[[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]amino]acetic acid (PubChem CID 118144306) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is 2-[[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]amino]acetic acid
PubChem CID118144306
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name2-[[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]amino]acetic acid
SMILESCN(C)C(=O)CCC/C=C\c1cccc(C(=O)NCC(=O)O)c1
InChIInChI=1S/C17H22N2O4/c1-19(2)15(20)10-5-3-4-7-13-8-6-9-14(11-13)17(23)18-12-16(21)22/h4,6-9,11H,3,5,10,12H2,1-2H3,(H,18,23)(H,21,22)/b7-4-
InChIKeyLTLJMDBCWRADLR-DAXSKMNVSA-N
XLogP1.77
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]-N-(2-oxoethyl)benzamide
CID 145136932
2-[[3-[(Z)-5-[acetyl(methyl)amino]pent-1-enyl]benzoyl]amino]acetic acid
CID 138465537
N,N-dimethylformamide;2-[[3-[(Z)-hex-1-enyl]benzoyl]amino]acetic acid
CID 144855446
(Z)-6-(3-acetylphenyl)-N,N-dimethylhex-5-enamide
CID 138465388
3-[(E)-6-(dimethylamino)-6-oxohex-1-enyl]-N-(1-hydroxypropan-2-yl)benzamide
CID 67524169
(3R)-4-[[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]amino]-2,3-dimethylpentanoic acid
CID 163699083
3-[6-(dimethylamino)-6-oxohex-1-enyl]-N-(1-propan-2-yloxypropan-2-yl)benzamide
CID 91074518
(Z)-6-(3-formylphenyl)-N,N-dimethylhex-5-enamide
CID 138465597
methyl 2-[[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]amino]-3-phenylpropanoate
CID 138465550
(2R)-5-[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]phenyl]-2-methyl-5-oxopentanoic acid
CID 138465428
methyl (2S)-2-[[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]amino]-3-phenylpropanoate;sulfane
CID 159055719
2-[[3-[(E)-2-sulfanylethenyl]benzoyl]amino]acetic acid
CID 167457740

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]amino]acetic acid?
The IUPAC name of 2-[[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]amino]acetic acid (CID 118144306) is 2-[[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]amino]acetic acid is CN(C)C(=O)CCC/C=C\c1cccc(C(=O)NCC(=O)O)c1.
What is the InChIKey of 2-[[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]amino]acetic acid?
The InChIKey is LTLJMDBCWRADLR-DAXSKMNVSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-19(2)15(20)10-5-3-4-7-13-8-6-9-14(11-13)17(23)18-12-16(21)22/h4,6-9,11H,3,5,10,12H2,1-2H3,(H,18,23)(H,21,22)/b7-4-.
What are the key properties of 2-[[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]amino]acetic acid?
2-[[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]amino]acetic acid has a molecular weight of 318.37 g/mol, XLogP of 1.77, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]amino]acetic acid is sourced from PubChem (CID 118144306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).