(2S)-3-hydroxy-2-[[(8S)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carbonyl]amino]propanoic acid

C17H21N5O4 — CID 135289864

IUPAC(2S)-3-hydroxy-2-[[(8S)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carbonyl]amino]propanoic acid
SMILESO=C(O)[C@H](CO)NC(=O)[C@H]1CCN(c2ncnc3[nH]ccc23)CC12CC2
InChIInChI=1S/C17H21N5O4/c23-7-12(16(25)26)21-15(24)11-2-6-22(8-17(11)3-4-17)14-10-1-5-18-13(10)19-9-20-14/h1,5,9,11-12,23H,2-4,6-8H2,(H,21,24)(H,25,26)(H,18,19,20)/t11-,12+/m1/s1
InChIKeyDPLNVXSLNTXLAT-NEPJUHHUSA-N
MW359.39 g/mol
LogP0.13
Rot. Bonds5

About (2S)-3-hydroxy-2-[[(8S)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carbonyl]amino]propanoic acid

(2S)-3-hydroxy-2-[[(8S)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carbonyl]amino]propanoic acid (PubChem CID 135289864) has the molecular formula C17H21N5O4 and a molecular weight of 359.39 g/mol. Its IUPAC name is (2S)-3-hydroxy-2-[[(8S)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-hydroxy-2-[[(8S)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carbonyl]amino]propanoic acid
PubChem CID135289864
Molecular FormulaC17H21N5O4
Molecular Weight359.39 g/mol
Exact Mass359.16
IUPAC Name(2S)-3-hydroxy-2-[[(8S)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carbonyl]amino]propanoic acid
SMILESO=C(O)[C@H](CO)NC(=O)[C@H]1CCN(c2ncnc3[nH]ccc23)CC12CC2
InChIInChI=1S/C17H21N5O4/c23-7-12(16(25)26)21-15(24)11-2-6-22(8-17(11)3-4-17)14-10-1-5-18-13(10)19-9-20-14/h1,5,9,11-12,23H,2-4,6-8H2,(H,21,24)(H,25,26)(H,18,19,20)/t11-,12+/m1/s1
InChIKeyDPLNVXSLNTXLAT-NEPJUHHUSA-N
XLogP0.13
TPSA131.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 50.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-3-hydroxy-2-[[(8S)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carbonyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1S)-1-cyclobutyl-2-hydroxyethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
CID 153308928
(8S)-N-[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
CID 135302978
N-[(1R)-2-hydroxy-1-pyridin-2-ylethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
CID 153308920
ethane;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxylic acid
CID 142408683
N-benzyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide;cyclopentyl (2R)-3-hydroxy-2-[[(8S)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carbonyl]amino]propanoate
CID 175823684
N-(2-hydroxy-2-phenylethyl)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
CID 155173085
N-[(2R)-2-cyclopentyl-2-hydroxyethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
CID 153308947
N-[(3,3-difluorocyclobutyl)methyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
CID 135289860
N-[[3,3-bis[fluoro(hydroxy)methyl]cyclobutyl]methyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
CID 135289854
(8S)-N-[1-(4-cyanophenyl)-1-hydroxypropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
CID 155173207
N-[(1S)-1-(4-cyano-2-fluorophenyl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
CID 153308856
(8S)-N-[(2R)-3-[[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]methylamino]-2-hydroxy-3-oxopropyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
CID 151280982

Frequently Asked Questions

What is the IUPAC name of (2S)-3-hydroxy-2-[[(8S)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-hydroxy-2-[[(8S)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carbonyl]amino]propanoic acid (CID 135289864) is (2S)-3-hydroxy-2-[[(8S)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-hydroxy-2-[[(8S)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-hydroxy-2-[[(8S)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carbonyl]amino]propanoic acid is O=C(O)[C@H](CO)NC(=O)[C@H]1CCN(c2ncnc3[nH]ccc23)CC12CC2.
What is the InChIKey of (2S)-3-hydroxy-2-[[(8S)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carbonyl]amino]propanoic acid?
The InChIKey is DPLNVXSLNTXLAT-NEPJUHHUSA-N. The full InChI is InChI=1S/C17H21N5O4/c23-7-12(16(25)26)21-15(24)11-2-6-22(8-17(11)3-4-17)14-10-1-5-18-13(10)19-9-20-14/h1,5,9,11-12,23H,2-4,6-8H2,(H,21,24)(H,25,26)(H,18,19,20)/t11-,12+/m1/s1.
What are the key properties of (2S)-3-hydroxy-2-[[(8S)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carbonyl]amino]propanoic acid?
(2S)-3-hydroxy-2-[[(8S)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carbonyl]amino]propanoic acid has a molecular weight of 359.39 g/mol, XLogP of 0.13, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hydroxy-2-[[(8S)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carbonyl]amino]propanoic acid is sourced from PubChem (CID 135289864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).