(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid

C24H27N3O7 — CID 130276081

IUPAC(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)N1c2ncccc2C[C@H]1C(=O)O
InChIInChI=1S/C24H27N3O7/c1-24(2,3)34-23(32)26-17(13-19(28)33-14-15-8-5-4-6-9-15)21(29)27-18(22(30)31)12-16-10-7-11-25-20(16)27/h4-11,17-18H,12-14H2,1-3H3,(H,26,32)(H,30,31)/t17-,18-/m0/s1
InChIKeyRAQYHSSPLQKXCF-ROUUACIJSA-N
MW469.49 g/mol
LogP2.45
Rot. Bonds7

About (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid

(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid (PubChem CID 130276081) has the molecular formula C24H27N3O7 and a molecular weight of 469.49 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid
PubChem CID130276081
Molecular FormulaC24H27N3O7
Molecular Weight469.49 g/mol
Exact Mass469.18
IUPAC Name(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)N1c2ncccc2C[C@H]1C(=O)O
InChIInChI=1S/C24H27N3O7/c1-24(2,3)34-23(32)26-17(13-19(28)33-14-15-8-5-4-6-9-15)21(29)27-18(22(30)31)12-16-10-7-11-25-20(16)27/h4-11,17-18H,12-14H2,1-3H3,(H,26,32)(H,30,31)/t17-,18-/m0/s1
InChIKeyRAQYHSSPLQKXCF-ROUUACIJSA-N
XLogP2.45
TPSA135.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid with MolForge

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Related Compounds

methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]-2,3-dihydroindole-2-carboxylate
CID 22874536
(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]pyrrolidine-2-carboxylic acid
CID 175504449
4-O-benzyl 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14379015
ethyl (2R)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylate
CID 140688418
(2R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-phenylmethoxy-2,3-dihydroindole-2-carboxylic acid
CID 20716548
benzyl (3S)-4-(7-methyl-1,7-diazaspiro[3.5]nonan-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 166204594
1-[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid
CID 130275852
benzyl 4-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidenebutanoate
CID 10088509
1-O-benzyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10593023
4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[2-(2H-triazol-4-ylmethylcarbamoyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentanoic acid
CID 130276110
benzyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2,3-dihydroindole-2-carboxylate
CID 86612047
1-O-benzyl 4-O-ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14420305

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid (CID 130276081) is (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid is CC(C)(C)OC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)N1c2ncccc2C[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid?
The InChIKey is RAQYHSSPLQKXCF-ROUUACIJSA-N. The full InChI is InChI=1S/C24H27N3O7/c1-24(2,3)34-23(32)26-17(13-19(28)33-14-15-8-5-4-6-9-15)21(29)27-18(22(30)31)12-16-10-7-11-25-20(16)27/h4-11,17-18H,12-14H2,1-3H3,(H,26,32)(H,30,31)/t17-,18-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid?
(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid has a molecular weight of 469.49 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 130276081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).