4-O-[3-[[(2S)-2-hydroxy-3,3-dimethylpentanoyl]amino]propyl] 1-O-methyl (E)-but-2-enedioate

C15H25NO6 — CID 126492445

IUPAC4-O-[3-[[(2S)-2-hydroxy-3,3-dimethylpentanoyl]amino]propyl] 1-O-methyl (E)-but-2-enedioate
SMILESCCC(C)(C)[C@H](O)C(=O)NCCCOC(=O)/C=C/C(=O)OC
InChIInChI=1S/C15H25NO6/c1-5-15(2,3)13(19)14(20)16-9-6-10-22-12(18)8-7-11(17)21-4/h7-8,13,19H,5-6,9-10H2,1-4H3,(H,16,20)/b8-7+/t13-/m1/s1
InChIKeyHDAZRGHHWLPUKW-SBDDDAINSA-N
MW315.37 g/mol
LogP0.56
Rot. Bonds9

About 4-O-[3-[[(2S)-2-hydroxy-3,3-dimethylpentanoyl]amino]propyl] 1-O-methyl (E)-but-2-enedioate

4-O-[3-[[(2S)-2-hydroxy-3,3-dimethylpentanoyl]amino]propyl] 1-O-methyl (E)-but-2-enedioate (PubChem CID 126492445) has the molecular formula C15H25NO6 and a molecular weight of 315.37 g/mol. Its IUPAC name is 4-O-[3-[[(2S)-2-hydroxy-3,3-dimethylpentanoyl]amino]propyl] 1-O-methyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[3-[[(2S)-2-hydroxy-3,3-dimethylpentanoyl]amino]propyl] 1-O-methyl (E)-but-2-enedioate
PubChem CID126492445
Molecular FormulaC15H25NO6
Molecular Weight315.37 g/mol
Exact Mass315.17
IUPAC Name4-O-[3-[[(2S)-2-hydroxy-3,3-dimethylpentanoyl]amino]propyl] 1-O-methyl (E)-but-2-enedioate
SMILESCCC(C)(C)[C@H](O)C(=O)NCCCOC(=O)/C=C/C(=O)OC
InChIInChI=1S/C15H25NO6/c1-5-15(2,3)13(19)14(20)16-9-6-10-22-12(18)8-7-11(17)21-4/h7-8,13,19H,5-6,9-10H2,1-4H3,(H,16,20)/b8-7+/t13-/m1/s1
InChIKeyHDAZRGHHWLPUKW-SBDDDAINSA-N
XLogP0.56
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-O-[3-[[(2S)-2-hydroxy-3,3-dimethylpentanoyl]amino]propyl] 1-O-methyl (E)-but-2-enedioate with MolForge

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Launch Full Analysis

Related Compounds

2-[[(2R)-2-hydroxy-4-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-3,3-dimethylbutanoyl]amino]acetic acid
CID 122667342
4-O-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[(2S)-3-oxobutan-2-yl]amino]butyl] 1-O-methyl (E)-but-2-enedioate
CID 122664301
4-O-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[(2S)-3-oxopentan-2-yl]amino]butyl] 1-O-methyl (E)-but-2-enedioate
CID 122664298
1-O-methyl 4-O-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] but-2-enedioate
CID 123926751
4-O-(3,3-dimethylbutyl) 1-O-methyl (E)-but-2-enedioate
CID 89022294
1-O-methyl 4-O-(4-oxohexyl) (E)-but-2-enedioate
CID 153005942
1-O-methyl 4-O-[2-(propanoylamino)ethyl] but-2-enedioate
CID 123859618
2-hydroxy-N-(3-methoxypropyl)propanamide
CID 43558715
4-O-[2-(butylamino)-2-oxoethyl] 1-O-methyl but-2-enedioate
CID 72529789
1-O-methyl 4-O-[3-tris(trimethylsilyloxy)silylpropyl] but-2-enedioate
CID 54485160
methyl (E)-4-[2-[3-[[(2R)-4-acetyloxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-4-oxobut-2-enoate
CID 156904698
propyl (E)-4-oxo-4-[4-[[(E)-4-oxo-4-propoxybut-2-enoyl]amino]butylamino]but-2-enoate
CID 11793380

Frequently Asked Questions

What is the IUPAC name of 4-O-[3-[[(2S)-2-hydroxy-3,3-dimethylpentanoyl]amino]propyl] 1-O-methyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[3-[[(2S)-2-hydroxy-3,3-dimethylpentanoyl]amino]propyl] 1-O-methyl (E)-but-2-enedioate (CID 126492445) is 4-O-[3-[[(2S)-2-hydroxy-3,3-dimethylpentanoyl]amino]propyl] 1-O-methyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[3-[[(2S)-2-hydroxy-3,3-dimethylpentanoyl]amino]propyl] 1-O-methyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[3-[[(2S)-2-hydroxy-3,3-dimethylpentanoyl]amino]propyl] 1-O-methyl (E)-but-2-enedioate is CCC(C)(C)[C@H](O)C(=O)NCCCOC(=O)/C=C/C(=O)OC.
What is the InChIKey of 4-O-[3-[[(2S)-2-hydroxy-3,3-dimethylpentanoyl]amino]propyl] 1-O-methyl (E)-but-2-enedioate?
The InChIKey is HDAZRGHHWLPUKW-SBDDDAINSA-N. The full InChI is InChI=1S/C15H25NO6/c1-5-15(2,3)13(19)14(20)16-9-6-10-22-12(18)8-7-11(17)21-4/h7-8,13,19H,5-6,9-10H2,1-4H3,(H,16,20)/b8-7+/t13-/m1/s1.
What are the key properties of 4-O-[3-[[(2S)-2-hydroxy-3,3-dimethylpentanoyl]amino]propyl] 1-O-methyl (E)-but-2-enedioate?
4-O-[3-[[(2S)-2-hydroxy-3,3-dimethylpentanoyl]amino]propyl] 1-O-methyl (E)-but-2-enedioate has a molecular weight of 315.37 g/mol, XLogP of 0.56, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[3-[[(2S)-2-hydroxy-3,3-dimethylpentanoyl]amino]propyl] 1-O-methyl (E)-but-2-enedioate is sourced from PubChem (CID 126492445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).