1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid

C18H25N3O5 — CID 118354538

IUPAC1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1c2ncccc2CC1C(=O)O
InChIInChI=1S/C18H25N3O5/c1-10(2)13(20-17(25)26-18(3,4)5)15(22)21-12(16(23)24)9-11-7-6-8-19-14(11)21/h6-8,10,12-13H,9H2,1-5H3,(H,20,25)(H,23,24)/t12?,13-/m0/s1
InChIKeyBMBNUDIEHBSWEE-ABLWVSNPSA-N
MW363.41 g/mol
LogP1.97
Rot. Bonds4

About 1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid

1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid (PubChem CID 118354538) has the molecular formula C18H25N3O5 and a molecular weight of 363.41 g/mol. Its IUPAC name is 1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid
PubChem CID118354538
Molecular FormulaC18H25N3O5
Molecular Weight363.41 g/mol
Exact Mass363.18
IUPAC Name1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1c2ncccc2CC1C(=O)O
InChIInChI=1S/C18H25N3O5/c1-10(2)13(20-17(25)26-18(3,4)5)15(22)21-12(16(23)24)9-11-7-6-8-19-14(11)21/h6-8,10,12-13H,9H2,1-5H3,(H,20,25)(H,23,24)/t12?,13-/m0/s1
InChIKeyBMBNUDIEHBSWEE-ABLWVSNPSA-N
XLogP1.97
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (2R)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylate
CID 140688418
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
(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
1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid
CID 130277110
tert-butyl N-[3-methyl-1-(2-methyl-2,3-dihydroindol-1-yl)-1-oxobutan-2-yl]carbamate
CID 110427478
2,3-dihydropyrrolo[2,3-b]pyridine-1,2-dicarboxylic acid
CID 91038203
tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[(2-benzoylphenyl)carbamoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 131735260
ethyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-4-yl)acetyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylate
CID 131735271
tert-butyl N-[3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]carbamate
CID 110414756
1-[2-[[(2S)-2-(ethylamino)propanoyl]amino]-3-methylbutanoyl]-N-phenyl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide
CID 126552908
[(2R)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] carbamate
CID 126503807
tert-butyl N-[(2S)-1-[4-[(3-fluoro-2-pyridinyl)oxy]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 90803087

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid?
The IUPAC name of 1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid (CID 118354538) is 1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid.
What is the SMILES notation for 1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid?
The canonical SMILES for 1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1c2ncccc2CC1C(=O)O.
What is the InChIKey of 1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid?
The InChIKey is BMBNUDIEHBSWEE-ABLWVSNPSA-N. The full InChI is InChI=1S/C18H25N3O5/c1-10(2)13(20-17(25)26-18(3,4)5)15(22)21-12(16(23)24)9-11-7-6-8-19-14(11)21/h6-8,10,12-13H,9H2,1-5H3,(H,20,25)(H,23,24)/t12?,13-/m0/s1.
What are the key properties of 1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid?
1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid has a molecular weight of 363.41 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 118354538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).