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

C16H25NO7 — CID 122664298

IUPAC4-O-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[(2S)-3-oxopentan-2-yl]amino]butyl] 1-O-methyl (E)-but-2-enedioate
SMILESCCC(=O)[C@H](C)NC(=O)[C@H](O)C(C)(C)COC(=O)/C=C/C(=O)OC
InChIInChI=1S/C16H25NO7/c1-6-11(18)10(2)17-15(22)14(21)16(3,4)9-24-13(20)8-7-12(19)23-5/h7-8,10,14,21H,6,9H2,1-5H3,(H,17,22)/b8-7+/t10-,14-/m0/s1
InChIKeySEAAZCMAMBJDHC-TVIWHRGSSA-N
MW343.38 g/mol
LogP0.13
Rot. Bonds9

About 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

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 (PubChem CID 122664298) has the molecular formula C16H25NO7 and a molecular weight of 343.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-O-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[(2S)-3-oxopentan-2-yl]amino]butyl] 1-O-methyl (E)-but-2-enedioate
PubChem CID122664298
Molecular FormulaC16H25NO7
Molecular Weight343.38 g/mol
Exact Mass343.16
IUPAC Name4-O-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[(2S)-3-oxopentan-2-yl]amino]butyl] 1-O-methyl (E)-but-2-enedioate
SMILESCCC(=O)[C@H](C)NC(=O)[C@H](O)C(C)(C)COC(=O)/C=C/C(=O)OC
InChIInChI=1S/C16H25NO7/c1-6-11(18)10(2)17-15(22)14(21)16(3,4)9-24-13(20)8-7-12(19)23-5/h7-8,10,14,21H,6,9H2,1-5H3,(H,17,22)/b8-7+/t10-,14-/m0/s1
InChIKeySEAAZCMAMBJDHC-TVIWHRGSSA-N
XLogP0.13
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
2-[[(2R)-2-hydroxy-4-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-3,3-dimethylbutanoyl]amino]acetic acid
CID 122667342
4-O-[(3S)-4-(diethylamino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] 1-O-methyl (E)-but-2-enedioate
CID 122664289
4-O-[3-[[(2S)-2-hydroxy-3,3-dimethylpentanoyl]amino]propyl] 1-O-methyl (E)-but-2-enedioate
CID 126492445
4-O-[(3R)-3-hydroxy-2,2-dimethyl-4-morpholin-4-yl-4-oxobutyl] 1-O-methyl (E)-but-2-enedioate
CID 122667391
4-O-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-pyrazol-1-ylbutyl] 1-O-methyl (E)-but-2-enedioate
CID 122664308
2-methyl-N-(3-oxopentan-2-yl)propanamide
CID 64991731
4-O-[2-(2,2-dimethylpropanoylamino)propyl] 1-O-methyl (E)-but-2-enedioate
CID 126492262
methyl (E)-4-[2-[3-[[(2R)-4-acetyloxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-4-oxobut-2-enoate
CID 156904698
1-O-methyl 4-O-[2-(propanoylamino)ethyl] but-2-enedioate
CID 123859618
4-O-[(Z)-4-ethoxy-4-oxobut-2-enoyl] 1-O-methyl (Z)-but-2-enedioate
CID 87630975
2,2-dimethyl-N-[(2S)-3-oxopentan-2-yl]propanamide
CID 126726603

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(=O)[C@H](C)NC(=O)[C@H](O)C(C)(C)COC(=O)/C=C/C(=O)OC.
What is the InChIKey of 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?
The InChIKey is SEAAZCMAMBJDHC-TVIWHRGSSA-N. The full InChI is InChI=1S/C16H25NO7/c1-6-11(18)10(2)17-15(22)14(21)16(3,4)9-24-13(20)8-7-12(19)23-5/h7-8,10,14,21H,6,9H2,1-5H3,(H,17,22)/b8-7+/t10-,14-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 343.38 g/mol, XLogP of 0.13, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122664298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).