(E)-2,3-bis[(2S)-2-(2-methylpropanoylamino)propyl]but-2-enedioic acid

C18H30N2O6 — CID 126483204

IUPAC(E)-2,3-bis[(2S)-2-(2-methylpropanoylamino)propyl]but-2-enedioic acid
SMILESCC(C)C(=O)N[C@@H](C)C/C(C(=O)O)=C(/C[C@H](C)NC(=O)C(C)C)C(=O)O
InChIInChI=1S/C18H30N2O6/c1-9(2)15(21)19-11(5)7-13(17(23)24)14(18(25)26)8-12(6)20-16(22)10(3)4/h9-12H,7-8H2,1-6H3,(H,19,21)(H,20,22)(H,23,24)(H,25,26)/b14-13+/t11-,12-/m0/s1
InChIKeyJKOZBFNBQVSIKY-XILWIIGUSA-N
MW370.45 g/mol
LogP1.55
Rot. Bonds10

About (E)-2,3-bis[(2S)-2-(2-methylpropanoylamino)propyl]but-2-enedioic acid

(E)-2,3-bis[(2S)-2-(2-methylpropanoylamino)propyl]but-2-enedioic acid (PubChem CID 126483204) has the molecular formula C18H30N2O6 and a molecular weight of 370.45 g/mol. Its IUPAC name is (E)-2,3-bis[(2S)-2-(2-methylpropanoylamino)propyl]but-2-enedioic acid.

Molecular Properties

Compound Name(E)-2,3-bis[(2S)-2-(2-methylpropanoylamino)propyl]but-2-enedioic acid
PubChem CID126483204
Molecular FormulaC18H30N2O6
Molecular Weight370.45 g/mol
Exact Mass370.21
IUPAC Name(E)-2,3-bis[(2S)-2-(2-methylpropanoylamino)propyl]but-2-enedioic acid
SMILESCC(C)C(=O)N[C@@H](C)C/C(C(=O)O)=C(/C[C@H](C)NC(=O)C(C)C)C(=O)O
InChIInChI=1S/C18H30N2O6/c1-9(2)15(21)19-11(5)7-13(17(23)24)14(18(25)26)8-12(6)20-16(22)10(3)4/h9-12H,7-8H2,1-6H3,(H,19,21)(H,20,22)(H,23,24)(H,25,26)/b14-13+/t11-,12-/m0/s1
InChIKeyJKOZBFNBQVSIKY-XILWIIGUSA-N
XLogP1.55
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 51.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-amino-4-sulfanylidenebutan-2-yl)-2-methylpropanamide
CID 62093157
(E)-2,3-bis[(2S)-2-benzamidopropyl]but-2-enedioic acid
CID 126482935
(E)-2,3-bis[(2R)-2-benzamidopropyl]but-2-enedioic acid
CID 126483406
N-[(2S)-1-aminopropan-2-yl]-2-methylpropanamide
CID 130636581
N-(4-aminobutan-2-yl)-2-methylpropanamide
CID 62087211
(E)-2,3-bis[(2S)-2-(ethylsulfonylamino)propyl]but-2-enedioic acid
CID 126483399
N-[1-(dimethylamino)propan-2-yl]-2-methylpropanamide
CID 22973200
3-[[(2R)-2-aminopropanoyl]amino]butanoic acid
CID 78973363
3-amino-4-(1-carboxypropan-2-ylamino)-4-oxobutanoic acid
CID 64895941
N-(4-methoxybutan-2-yl)-2-methylpropanamide
CID 62613401
N-(4-ethylsulfanylbutan-2-yl)-2-methylpropanamide
CID 115662209
3-[(3-amino-2-methylpropanoyl)amino]butanoic acid
CID 62670881

Frequently Asked Questions

What is the IUPAC name of (E)-2,3-bis[(2S)-2-(2-methylpropanoylamino)propyl]but-2-enedioic acid?
The IUPAC name of (E)-2,3-bis[(2S)-2-(2-methylpropanoylamino)propyl]but-2-enedioic acid (CID 126483204) is (E)-2,3-bis[(2S)-2-(2-methylpropanoylamino)propyl]but-2-enedioic acid.
What is the SMILES notation for (E)-2,3-bis[(2S)-2-(2-methylpropanoylamino)propyl]but-2-enedioic acid?
The canonical SMILES for (E)-2,3-bis[(2S)-2-(2-methylpropanoylamino)propyl]but-2-enedioic acid is CC(C)C(=O)N[C@@H](C)C/C(C(=O)O)=C(/C[C@H](C)NC(=O)C(C)C)C(=O)O.
What is the InChIKey of (E)-2,3-bis[(2S)-2-(2-methylpropanoylamino)propyl]but-2-enedioic acid?
The InChIKey is JKOZBFNBQVSIKY-XILWIIGUSA-N. The full InChI is InChI=1S/C18H30N2O6/c1-9(2)15(21)19-11(5)7-13(17(23)24)14(18(25)26)8-12(6)20-16(22)10(3)4/h9-12H,7-8H2,1-6H3,(H,19,21)(H,20,22)(H,23,24)(H,25,26)/b14-13+/t11-,12-/m0/s1.
What are the key properties of (E)-2,3-bis[(2S)-2-(2-methylpropanoylamino)propyl]but-2-enedioic acid?
(E)-2,3-bis[(2S)-2-(2-methylpropanoylamino)propyl]but-2-enedioic acid has a molecular weight of 370.45 g/mol, XLogP of 1.55, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,3-bis[(2S)-2-(2-methylpropanoylamino)propyl]but-2-enedioic acid is sourced from PubChem (CID 126483204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).