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

C24H26N2O6 — CID 126482935

IUPAC(E)-2,3-bis[(2S)-2-benzamidopropyl]but-2-enedioic acid
SMILESC[C@@H](C/C(C(=O)O)=C(/C[C@H](C)NC(=O)c1ccccc1)C(=O)O)NC(=O)c1ccccc1
InChIInChI=1S/C24H26N2O6/c1-15(25-21(27)17-9-5-3-6-10-17)13-19(23(29)30)20(24(31)32)14-16(2)26-22(28)18-11-7-4-8-12-18/h3-12,15-16H,13-14H2,1-2H3,(H,25,27)(H,26,28)(H,29,30)(H,31,32)/b20-19+/t15-,16-/m0/s1
InChIKeyDMDJROHJUAWYKT-VHJGWARJSA-N
MW438.48 g/mol
LogP2.87
Rot. Bonds10

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

(E)-2,3-bis[(2S)-2-benzamidopropyl]but-2-enedioic acid (PubChem CID 126482935) has the molecular formula C24H26N2O6 and a molecular weight of 438.48 g/mol. Its IUPAC name is (E)-2,3-bis[(2S)-2-benzamidopropyl]but-2-enedioic acid.

Molecular Properties

Compound Name(E)-2,3-bis[(2S)-2-benzamidopropyl]but-2-enedioic acid
PubChem CID126482935
Molecular FormulaC24H26N2O6
Molecular Weight438.48 g/mol
Exact Mass438.18
IUPAC Name(E)-2,3-bis[(2S)-2-benzamidopropyl]but-2-enedioic acid
SMILESC[C@@H](C/C(C(=O)O)=C(/C[C@H](C)NC(=O)c1ccccc1)C(=O)O)NC(=O)c1ccccc1
InChIInChI=1S/C24H26N2O6/c1-15(25-21(27)17-9-5-3-6-10-17)13-19(23(29)30)20(24(31)32)14-16(2)26-22(28)18-11-7-4-8-12-18/h3-12,15-16H,13-14H2,1-2H3,(H,25,27)(H,26,28)(H,29,30)(H,31,32)/b20-19+/t15-,16-/m0/s1
InChIKeyDMDJROHJUAWYKT-VHJGWARJSA-N
XLogP2.87
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 52.87
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

(E)-2,3-bis[(2R)-2-benzamidopropyl]but-2-enedioic acid
CID 126483406
N-(4-oxo-4-phenylbutan-2-yl)benzamide
CID 15430092
N-(4-amino-4-oxobutan-2-yl)benzamide
CID 47112685
methyl 3-benzamidobutanoate
CID 10857046
N-(1-(18F)fluoropropan-2-yl)(18F)benzamide
CID 177440113
N-(1-chloropropan-2-yl)benzamide
CID 3683093
N-[4-(tert-butylamino)-4-oxobutan-2-yl]benzamide
CID 43053096
N-[4-oxo-4-(pentan-2-ylamino)butan-2-yl]benzamide
CID 24639425
N-(4-aminobutan-2-yl)benzamide
CID 62087210
2-oxopropyl 3-benzamidobutanoate
CID 46819800
N-[4-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-oxobutan-2-yl]benzamide
CID 110000733
N-[(2R)-4-(4-anilinoanilino)-4-oxobutan-2-yl]benzamide
CID 25408367

Frequently Asked Questions

What is the IUPAC name of (E)-2,3-bis[(2S)-2-benzamidopropyl]but-2-enedioic acid?
The IUPAC name of (E)-2,3-bis[(2S)-2-benzamidopropyl]but-2-enedioic acid (CID 126482935) is (E)-2,3-bis[(2S)-2-benzamidopropyl]but-2-enedioic acid.
What is the SMILES notation for (E)-2,3-bis[(2S)-2-benzamidopropyl]but-2-enedioic acid?
The canonical SMILES for (E)-2,3-bis[(2S)-2-benzamidopropyl]but-2-enedioic acid is C[C@@H](C/C(C(=O)O)=C(/C[C@H](C)NC(=O)c1ccccc1)C(=O)O)NC(=O)c1ccccc1.
What is the InChIKey of (E)-2,3-bis[(2S)-2-benzamidopropyl]but-2-enedioic acid?
The InChIKey is DMDJROHJUAWYKT-VHJGWARJSA-N. The full InChI is InChI=1S/C24H26N2O6/c1-15(25-21(27)17-9-5-3-6-10-17)13-19(23(29)30)20(24(31)32)14-16(2)26-22(28)18-11-7-4-8-12-18/h3-12,15-16H,13-14H2,1-2H3,(H,25,27)(H,26,28)(H,29,30)(H,31,32)/b20-19+/t15-,16-/m0/s1.
What are the key properties of (E)-2,3-bis[(2S)-2-benzamidopropyl]but-2-enedioic acid?
(E)-2,3-bis[(2S)-2-benzamidopropyl]but-2-enedioic acid has a molecular weight of 438.48 g/mol, XLogP of 2.87, 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-benzamidopropyl]but-2-enedioic acid is sourced from PubChem (CID 126482935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).