1-O-[(2S)-3-methyl-2-(2-methylpropanoylamino)butyl] 4-O-propan-2-yl (E)-but-2-enedioate

C16H27NO5 — CID 126492353

IUPAC1-O-[(2S)-3-methyl-2-(2-methylpropanoylamino)butyl] 4-O-propan-2-yl (E)-but-2-enedioate
SMILESCC(C)OC(=O)/C=C/C(=O)OC[C@@H](NC(=O)C(C)C)C(C)C
InChIInChI=1S/C16H27NO5/c1-10(2)13(17-16(20)11(3)4)9-21-14(18)7-8-15(19)22-12(5)6/h7-8,10-13H,9H2,1-6H3,(H,17,20)/b8-7+/t13-/m1/s1
InChIKeyIAXHOICEVSELAQ-SBDDDAINSA-N
MW313.39 g/mol
LogP1.83
Rot. Bonds8

About 1-O-[(2S)-3-methyl-2-(2-methylpropanoylamino)butyl] 4-O-propan-2-yl (E)-but-2-enedioate

1-O-[(2S)-3-methyl-2-(2-methylpropanoylamino)butyl] 4-O-propan-2-yl (E)-but-2-enedioate (PubChem CID 126492353) has the molecular formula C16H27NO5 and a molecular weight of 313.39 g/mol. Its IUPAC name is 1-O-[(2S)-3-methyl-2-(2-methylpropanoylamino)butyl] 4-O-propan-2-yl (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-[(2S)-3-methyl-2-(2-methylpropanoylamino)butyl] 4-O-propan-2-yl (E)-but-2-enedioate
PubChem CID126492353
Molecular FormulaC16H27NO5
Molecular Weight313.39 g/mol
Exact Mass313.19
IUPAC Name1-O-[(2S)-3-methyl-2-(2-methylpropanoylamino)butyl] 4-O-propan-2-yl (E)-but-2-enedioate
SMILESCC(C)OC(=O)/C=C/C(=O)OC[C@@H](NC(=O)C(C)C)C(C)C
InChIInChI=1S/C16H27NO5/c1-10(2)13(17-16(20)11(3)4)9-21-14(18)7-8-15(19)22-12(5)6/h7-8,10-13H,9H2,1-6H3,(H,17,20)/b8-7+/t13-/m1/s1
InChIKeyIAXHOICEVSELAQ-SBDDDAINSA-N
XLogP1.83
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-O-[(2S)-3-methyl-2-(2-methylpropanoylamino)butyl] 4-O-propan-2-yl (E)-but-2-enedioate with MolForge

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Related Compounds

1-O-[(2R)-2-(2-methylpropanoylamino)-2-phenylethyl] 4-O-propan-2-yl (E)-but-2-enedioate
CID 126483096
1-O-[(2S)-2-(propanoylamino)propyl] 4-O-propan-2-yl (E)-but-2-enedioate
CID 126492299
1-O-ethyl 4-O-[3-methyl-2-(propanoylamino)butyl] (E)-but-2-enedioate
CID 126492306
butane;dipropan-2-yl (E)-but-2-enedioate
CID 90185025
bis[(2S)-2-(tert-butylsulfonylamino)-3-methylbutyl] (E)-but-2-enedioate
CID 126492726
N-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-methylpropanamide
CID 39086818
1-O-[(2S)-2-phenyl-2-(propanoylamino)ethyl] 4-O-propan-2-yl (E)-but-2-enedioate
CID 126492397
3-amino-4-[[3-methyl-1-(2-methylpropanoyloxy)butan-2-yl]amino]-4-oxobutanoic acid
CID 54505113
1-O-[2-(dimethylamino)ethyl] 4-O-propan-2-yl but-2-enedioate
CID 85365439
1-O-pentyl 4-O-propan-2-yl (E)-but-2-enedioate
CID 91709963
1-O-methyl 4-O-[(2R)-2-(2-methylpropanoylamino)-2-phenylethyl] (E)-but-2-enedioate
CID 126483243
(E)-4-[2-[(E)-3-carboxyprop-2-enoyl]oxypropoxy]-4-oxobut-2-enoic acid
CID 6446969

Frequently Asked Questions

What is the IUPAC name of 1-O-[(2S)-3-methyl-2-(2-methylpropanoylamino)butyl] 4-O-propan-2-yl (E)-but-2-enedioate?
The IUPAC name of 1-O-[(2S)-3-methyl-2-(2-methylpropanoylamino)butyl] 4-O-propan-2-yl (E)-but-2-enedioate (CID 126492353) is 1-O-[(2S)-3-methyl-2-(2-methylpropanoylamino)butyl] 4-O-propan-2-yl (E)-but-2-enedioate.
What is the SMILES notation for 1-O-[(2S)-3-methyl-2-(2-methylpropanoylamino)butyl] 4-O-propan-2-yl (E)-but-2-enedioate?
The canonical SMILES for 1-O-[(2S)-3-methyl-2-(2-methylpropanoylamino)butyl] 4-O-propan-2-yl (E)-but-2-enedioate is CC(C)OC(=O)/C=C/C(=O)OC[C@@H](NC(=O)C(C)C)C(C)C.
What is the InChIKey of 1-O-[(2S)-3-methyl-2-(2-methylpropanoylamino)butyl] 4-O-propan-2-yl (E)-but-2-enedioate?
The InChIKey is IAXHOICEVSELAQ-SBDDDAINSA-N. The full InChI is InChI=1S/C16H27NO5/c1-10(2)13(17-16(20)11(3)4)9-21-14(18)7-8-15(19)22-12(5)6/h7-8,10-13H,9H2,1-6H3,(H,17,20)/b8-7+/t13-/m1/s1.
What are the key properties of 1-O-[(2S)-3-methyl-2-(2-methylpropanoylamino)butyl] 4-O-propan-2-yl (E)-but-2-enedioate?
1-O-[(2S)-3-methyl-2-(2-methylpropanoylamino)butyl] 4-O-propan-2-yl (E)-but-2-enedioate has a molecular weight of 313.39 g/mol, XLogP of 1.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(2S)-3-methyl-2-(2-methylpropanoylamino)butyl] 4-O-propan-2-yl (E)-but-2-enedioate is sourced from PubChem (CID 126492353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).