2-[[3-[(Z)-5-[acetyl(methyl)amino]pent-1-enyl]benzoyl]amino]acetic acid

C17H22N2O4 — CID 138465537

IUPAC2-[[3-[(Z)-5-[acetyl(methyl)amino]pent-1-enyl]benzoyl]amino]acetic acid
SMILESCC(=O)N(C)CCC/C=C\c1cccc(C(=O)NCC(=O)O)c1
InChIInChI=1S/C17H22N2O4/c1-13(20)19(2)10-5-3-4-7-14-8-6-9-15(11-14)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-
InChIKeyKWRHMLWZGJVXFJ-DAXSKMNVSA-N
MW318.37 g/mol
LogP1.77
Rot. Bonds8

About 2-[[3-[(Z)-5-[acetyl(methyl)amino]pent-1-enyl]benzoyl]amino]acetic acid

2-[[3-[(Z)-5-[acetyl(methyl)amino]pent-1-enyl]benzoyl]amino]acetic acid (PubChem CID 138465537) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is 2-[[3-[(Z)-5-[acetyl(methyl)amino]pent-1-enyl]benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[3-[(Z)-5-[acetyl(methyl)amino]pent-1-enyl]benzoyl]amino]acetic acid
PubChem CID138465537
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name2-[[3-[(Z)-5-[acetyl(methyl)amino]pent-1-enyl]benzoyl]amino]acetic acid
SMILESCC(=O)N(C)CCC/C=C\c1cccc(C(=O)NCC(=O)O)c1
InChIInChI=1S/C17H22N2O4/c1-13(20)19(2)10-5-3-4-7-14-8-6-9-15(11-14)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-
InChIKeyKWRHMLWZGJVXFJ-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

2-[[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]amino]acetic acid
CID 118144306
N,N-dimethylformamide;2-[[3-[(Z)-hex-1-enyl]benzoyl]amino]acetic acid
CID 144855446
2-[[3-[(E)-2-sulfanylethenyl]benzoyl]amino]acetic acid
CID 167457740
N-(hydroxymethyl)-3-tridec-1-enylbenzamide
CID 57068829
2-[[3-[5-[methyl(propanoyl)amino]pent-1-enyl]benzoyl]amino]propanoic acid
CID 123741242
3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]-N-(2-oxoethyl)benzamide
CID 145136932
methyl 6-[3-[2-hydroxyethyl(methyl)carbamoyl]phenyl]hex-5-enoate
CID 69335080
3-[(E)-dec-1-enyl]benzoic acid
CID 14233876
(3R)-4-[[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]amino]-2,3-dimethylpentanoic acid
CID 163699083
N-ethyl-3-[(Z)-6-oxo-6-pyrrolidin-1-ylhex-1-enyl]benzamide
CID 138465508
(Z)-6-(3-acetylphenyl)-N,N-dimethylhex-5-enamide
CID 138465388
methyl 3-[(E)-hept-1-enyl]benzoate
CID 11148980

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(Z)-5-[acetyl(methyl)amino]pent-1-enyl]benzoyl]amino]acetic acid?
The IUPAC name of 2-[[3-[(Z)-5-[acetyl(methyl)amino]pent-1-enyl]benzoyl]amino]acetic acid (CID 138465537) is 2-[[3-[(Z)-5-[acetyl(methyl)amino]pent-1-enyl]benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[3-[(Z)-5-[acetyl(methyl)amino]pent-1-enyl]benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[3-[(Z)-5-[acetyl(methyl)amino]pent-1-enyl]benzoyl]amino]acetic acid is CC(=O)N(C)CCC/C=C\c1cccc(C(=O)NCC(=O)O)c1.
What is the InChIKey of 2-[[3-[(Z)-5-[acetyl(methyl)amino]pent-1-enyl]benzoyl]amino]acetic acid?
The InChIKey is KWRHMLWZGJVXFJ-DAXSKMNVSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-13(20)19(2)10-5-3-4-7-14-8-6-9-15(11-14)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)-5-[acetyl(methyl)amino]pent-1-enyl]benzoyl]amino]acetic acid?
2-[[3-[(Z)-5-[acetyl(methyl)amino]pent-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)-5-[acetyl(methyl)amino]pent-1-enyl]benzoyl]amino]acetic acid is sourced from PubChem (CID 138465537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).