(3R)-4-[[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]amino]-2,3-dimethylpentanoic acid

C22H32N2O4 — CID 163699083

IUPAC(3R)-4-[[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]amino]-2,3-dimethylpentanoic acid
SMILESCC(NC(=O)c1cccc(/C=C\CCCC(=O)N(C)C)c1)[C@H](C)C(C)C(=O)O
InChIInChI=1S/C22H32N2O4/c1-15(16(2)22(27)28)17(3)23-21(26)19-12-9-11-18(14-19)10-7-6-8-13-20(25)24(4)5/h7,9-12,14-17H,6,8,13H2,1-5H3,(H,23,26)(H,27,28)/b10-7-/t15-,16?,17?/m1/s1
InChIKeyJZKXOZNBAYCHEE-QKPCCCMJSA-N
MW388.51 g/mol
LogP3.43
Rot. Bonds10

About (3R)-4-[[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]amino]-2,3-dimethylpentanoic acid

(3R)-4-[[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]amino]-2,3-dimethylpentanoic acid (PubChem CID 163699083) has the molecular formula C22H32N2O4 and a molecular weight of 388.51 g/mol. Its IUPAC name is (3R)-4-[[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]amino]-2,3-dimethylpentanoic acid.

Molecular Properties

Compound Name(3R)-4-[[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]amino]-2,3-dimethylpentanoic acid
PubChem CID163699083
Molecular FormulaC22H32N2O4
Molecular Weight388.51 g/mol
Exact Mass388.24
IUPAC Name(3R)-4-[[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]amino]-2,3-dimethylpentanoic acid
SMILESCC(NC(=O)c1cccc(/C=C\CCCC(=O)N(C)C)c1)[C@H](C)C(C)C(=O)O
InChIInChI=1S/C22H32N2O4/c1-15(16(2)22(27)28)17(3)23-21(26)19-12-9-11-18(14-19)10-7-6-8-13-20(25)24(4)5/h7,9-12,14-17H,6,8,13H2,1-5H3,(H,23,26)(H,27,28)/b10-7-/t15-,16?,17?/m1/s1
InChIKeyJZKXOZNBAYCHEE-QKPCCCMJSA-N
XLogP3.43
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3R)-4-[[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]amino]-2,3-dimethylpentanoic acid with MolForge

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Related Compounds

3-[(E)-6-(dimethylamino)-6-oxohex-1-enyl]-N-(1-hydroxypropan-2-yl)benzamide
CID 67524169
3-[6-(dimethylamino)-6-oxohex-1-enyl]-N-(1-propan-2-yloxypropan-2-yl)benzamide
CID 91074518
2-[[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]amino]acetic acid
CID 118144306
(Z)-6-(3-acetylphenyl)-N,N-dimethylhex-5-enamide
CID 138465388
(2R)-5-[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]phenyl]-2-methyl-5-oxopentanoic acid
CID 138465428
methyl 2-[[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]amino]-3-phenylpropanoate
CID 138465550
3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]-N-(2-oxoethyl)benzamide
CID 145136932
methyl (2S)-2-[[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]amino]-3-phenylpropanoate;sulfane
CID 159055719
2-[[3-[5-[methyl(propanoyl)amino]pent-1-enyl]benzoyl]amino]propanoic acid
CID 123741242
(Z)-6-(3-formylphenyl)-N,N-dimethylhex-5-enamide
CID 138465597
2-[[3-[5-(dimethylsulfamoyl)pent-1-enyl]benzoyl]amino]propanoic acid
CID 154490954
3-[(Z)-6-amino-6-oxohex-1-enyl]-N-(1-hydroxypropan-2-yl)benzamide
CID 23730081

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]amino]-2,3-dimethylpentanoic acid?
The IUPAC name of (3R)-4-[[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]amino]-2,3-dimethylpentanoic acid (CID 163699083) is (3R)-4-[[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]amino]-2,3-dimethylpentanoic acid.
What is the SMILES notation for (3R)-4-[[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]amino]-2,3-dimethylpentanoic acid?
The canonical SMILES for (3R)-4-[[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]amino]-2,3-dimethylpentanoic acid is CC(NC(=O)c1cccc(/C=C\CCCC(=O)N(C)C)c1)[C@H](C)C(C)C(=O)O.
What is the InChIKey of (3R)-4-[[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]amino]-2,3-dimethylpentanoic acid?
The InChIKey is JZKXOZNBAYCHEE-QKPCCCMJSA-N. The full InChI is InChI=1S/C22H32N2O4/c1-15(16(2)22(27)28)17(3)23-21(26)19-12-9-11-18(14-19)10-7-6-8-13-20(25)24(4)5/h7,9-12,14-17H,6,8,13H2,1-5H3,(H,23,26)(H,27,28)/b10-7-/t15-,16?,17?/m1/s1.
What are the key properties of (3R)-4-[[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]amino]-2,3-dimethylpentanoic acid?
(3R)-4-[[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]amino]-2,3-dimethylpentanoic acid has a molecular weight of 388.51 g/mol, XLogP of 3.43, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]amino]-2,3-dimethylpentanoic acid is sourced from PubChem (CID 163699083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).