1-hydroxypyrrolidine-2,5-dione;(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C20H25N3O7 — CID 131723745

IUPAC1-hydroxypyrrolidine-2,5-dione;(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.O=C1CCC(=O)N1O
InChIInChI=1S/C16H20N2O4.C4H5NO3/c1-16(2,3)22-15(21)18-13(14(19)20)8-10-9-17-12-7-5-4-6-11(10)12;6-3-1-2-4(7)5(3)8/h4-7,9,13,17H,8H2,1-3H3,(H,18,21)(H,19,20);8H,1-2H2/t13-;/m0./s1
InChIKeyGFPGONURAVITNA-ZOWNYOTGSA-N
MW419.43 g/mol
LogP2.21
Rot. Bonds4

About 1-hydroxypyrrolidine-2,5-dione;(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

1-hydroxypyrrolidine-2,5-dione;(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 131723745) has the molecular formula C20H25N3O7 and a molecular weight of 419.43 g/mol. Its IUPAC name is 1-hydroxypyrrolidine-2,5-dione;(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name1-hydroxypyrrolidine-2,5-dione;(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID131723745
Molecular FormulaC20H25N3O7
Molecular Weight419.43 g/mol
Exact Mass419.17
IUPAC Name1-hydroxypyrrolidine-2,5-dione;(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.O=C1CCC(=O)N1O
InChIInChI=1S/C16H20N2O4.C4H5NO3/c1-16(2,3)22-15(21)18-13(14(19)20)8-10-9-17-12-7-5-4-6-11(10)12;6-3-1-2-4(7)5(3)8/h4-7,9,13,17H,8H2,1-3H3,(H,18,21)(H,19,20);8H,1-2H2/t13-;/m0./s1
InChIKeyGFPGONURAVITNA-ZOWNYOTGSA-N
XLogP2.21
TPSA149.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 52.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride
CID 141497197
(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanedioic acid
CID 91287031
2-[[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 3711766
2-(tert-butylperoxycarbonylamino)-3-(1H-indol-3-yl)propanoic acid
CID 141051284
tert-butyl N-[(2R)-1-hydrazinyl-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 7109658
methyl 2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 6999730
benzyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10318477
(2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid
CID 15755327
3-(1H-indol-3-yl)-2-[[3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]amino]propanoic acid
CID 70542472
3-(1H-indol-3-yl)-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidine-4-carbonyl]amino]propanoic acid
CID 3535346
tert-butyl N-[(2R)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 131724766
methyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 15755404

Frequently Asked Questions

What is the IUPAC name of 1-hydroxypyrrolidine-2,5-dione;(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 1-hydroxypyrrolidine-2,5-dione;(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 131723745) is 1-hydroxypyrrolidine-2,5-dione;(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 1-hydroxypyrrolidine-2,5-dione;(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 1-hydroxypyrrolidine-2,5-dione;(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.O=C1CCC(=O)N1O.
What is the InChIKey of 1-hydroxypyrrolidine-2,5-dione;(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is GFPGONURAVITNA-ZOWNYOTGSA-N. The full InChI is InChI=1S/C16H20N2O4.C4H5NO3/c1-16(2,3)22-15(21)18-13(14(19)20)8-10-9-17-12-7-5-4-6-11(10)12;6-3-1-2-4(7)5(3)8/h4-7,9,13,17H,8H2,1-3H3,(H,18,21)(H,19,20);8H,1-2H2/t13-;/m0./s1.
What are the key properties of 1-hydroxypyrrolidine-2,5-dione;(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
1-hydroxypyrrolidine-2,5-dione;(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 419.43 g/mol, XLogP of 2.21, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxypyrrolidine-2,5-dione;(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 131723745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).