2-[(1S,2S)-1-(1-benzylindol-3-yl)-3-ethoxy-3-oxo-2-(prop-2-enoxycarbonylamino)propyl]propanedioic acid

C27H28N2O8 — CID 10673227

IUPAC2-[(1S,2S)-1-(1-benzylindol-3-yl)-3-ethoxy-3-oxo-2-(prop-2-enoxycarbonylamino)propyl]propanedioic acid
SMILESC=CCOC(=O)N[C@H](C(=O)OCC)[C@H](c1cn(Cc2ccccc2)c2ccccc12)C(C(=O)O)C(=O)O
InChIInChI=1S/C27H28N2O8/c1-3-14-37-27(35)28-23(26(34)36-4-2)21(22(24(30)31)25(32)33)19-16-29(15-17-10-6-5-7-11-17)20-13-9-8-12-18(19)20/h3,5-13,16,21-23H,1,4,14-15H2,2H3,(H,28,35)(H,30,31)(H,32,33)/t21-,23+/m1/s1
InChIKeyYZPMNUOHJNLNSD-GGAORHGYSA-N
MW508.53 g/mol
LogP3.40
Rot. Bonds12

About 2-[(1S,2S)-1-(1-benzylindol-3-yl)-3-ethoxy-3-oxo-2-(prop-2-enoxycarbonylamino)propyl]propanedioic acid

2-[(1S,2S)-1-(1-benzylindol-3-yl)-3-ethoxy-3-oxo-2-(prop-2-enoxycarbonylamino)propyl]propanedioic acid (PubChem CID 10673227) has the molecular formula C27H28N2O8 and a molecular weight of 508.53 g/mol. Its IUPAC name is 2-[(1S,2S)-1-(1-benzylindol-3-yl)-3-ethoxy-3-oxo-2-(prop-2-enoxycarbonylamino)propyl]propanedioic acid.

Molecular Properties

Compound Name2-[(1S,2S)-1-(1-benzylindol-3-yl)-3-ethoxy-3-oxo-2-(prop-2-enoxycarbonylamino)propyl]propanedioic acid
PubChem CID10673227
Molecular FormulaC27H28N2O8
Molecular Weight508.53 g/mol
Exact Mass508.18
IUPAC Name2-[(1S,2S)-1-(1-benzylindol-3-yl)-3-ethoxy-3-oxo-2-(prop-2-enoxycarbonylamino)propyl]propanedioic acid
SMILESC=CCOC(=O)N[C@H](C(=O)OCC)[C@H](c1cn(Cc2ccccc2)c2ccccc12)C(C(=O)O)C(=O)O
InChIInChI=1S/C27H28N2O8/c1-3-14-37-27(35)28-23(26(34)36-4-2)21(22(24(30)31)25(32)33)19-16-29(15-17-10-6-5-7-11-17)20-13-9-8-12-18(19)20/h3,5-13,16,21-23H,1,4,14-15H2,2H3,(H,28,35)(H,30,31)(H,32,33)/t21-,23+/m1/s1
InChIKeyYZPMNUOHJNLNSD-GGAORHGYSA-N
XLogP3.40
TPSA144.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.53
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(1-benzylindol-3-yl)-N-ethoxy-4-phenylbutanamide
CID 42777985
(2R)-2-(1-benzylindol-3-yl)butanedioic acid
CID 802057
ethyl 2-(1-benzylindol-3-yl)-2-[[3-(trifluoromethyl)phenyl]methylamino]acetate;hydrochloride
CID 67883986
1-benzyl-3-[1-(1-benzylindol-3-yl)butyl]indole
CID 22019299
3-(1-benzylindol-3-yl)-4-phenyl-N-propan-2-ylbutanamide
CID 42777986
ethyl (E)-4-(1-benzylindol-3-yl)-4-hydroxy-2-oxobut-3-enoate
CID 20846074
prop-2-enyl 3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoate
CID 3249043
methyl 2-amino-3-(1-benzylindol-3-yl)propanoate
CID 14659443
methyl (4S)-4-(1-benzylindol-3-yl)-2-oxo-4-phenylbutanoate
CID 134944904
ethyl 5-(1-benzylindol-3-yl)-2-ethylpenta-2,4-dienoate
CID 54300784
2-(1-benzylindol-3-yl)-2-chloroacetaldehyde
CID 19860541
[1-oxo-1-(prop-2-enylamino)propan-2-yl] 1-benzylindole-3-carboxylate
CID 55442176

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S)-1-(1-benzylindol-3-yl)-3-ethoxy-3-oxo-2-(prop-2-enoxycarbonylamino)propyl]propanedioic acid?
The IUPAC name of 2-[(1S,2S)-1-(1-benzylindol-3-yl)-3-ethoxy-3-oxo-2-(prop-2-enoxycarbonylamino)propyl]propanedioic acid (CID 10673227) is 2-[(1S,2S)-1-(1-benzylindol-3-yl)-3-ethoxy-3-oxo-2-(prop-2-enoxycarbonylamino)propyl]propanedioic acid.
What is the SMILES notation for 2-[(1S,2S)-1-(1-benzylindol-3-yl)-3-ethoxy-3-oxo-2-(prop-2-enoxycarbonylamino)propyl]propanedioic acid?
The canonical SMILES for 2-[(1S,2S)-1-(1-benzylindol-3-yl)-3-ethoxy-3-oxo-2-(prop-2-enoxycarbonylamino)propyl]propanedioic acid is C=CCOC(=O)N[C@H](C(=O)OCC)[C@H](c1cn(Cc2ccccc2)c2ccccc12)C(C(=O)O)C(=O)O.
What is the InChIKey of 2-[(1S,2S)-1-(1-benzylindol-3-yl)-3-ethoxy-3-oxo-2-(prop-2-enoxycarbonylamino)propyl]propanedioic acid?
The InChIKey is YZPMNUOHJNLNSD-GGAORHGYSA-N. The full InChI is InChI=1S/C27H28N2O8/c1-3-14-37-27(35)28-23(26(34)36-4-2)21(22(24(30)31)25(32)33)19-16-29(15-17-10-6-5-7-11-17)20-13-9-8-12-18(19)20/h3,5-13,16,21-23H,1,4,14-15H2,2H3,(H,28,35)(H,30,31)(H,32,33)/t21-,23+/m1/s1.
What are the key properties of 2-[(1S,2S)-1-(1-benzylindol-3-yl)-3-ethoxy-3-oxo-2-(prop-2-enoxycarbonylamino)propyl]propanedioic acid?
2-[(1S,2S)-1-(1-benzylindol-3-yl)-3-ethoxy-3-oxo-2-(prop-2-enoxycarbonylamino)propyl]propanedioic acid has a molecular weight of 508.53 g/mol, XLogP of 3.40, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S)-1-(1-benzylindol-3-yl)-3-ethoxy-3-oxo-2-(prop-2-enoxycarbonylamino)propyl]propanedioic acid is sourced from PubChem (CID 10673227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).