(2S)-2-[[1-[5-(hydroxycarbamoyl)pyrimidin-2-yl]piperidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid

C17H27N5O5 — CID 24984862

IUPAC(2S)-2-[[1-[5-(hydroxycarbamoyl)pyrimidin-2-yl]piperidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid
SMILESCC(C)(C)OC[C@H](NC1CCN(c2ncc(C(=O)NO)cn2)CC1)C(=O)O
InChIInChI=1S/C17H27N5O5/c1-17(2,3)27-10-13(15(24)25)20-12-4-6-22(7-5-12)16-18-8-11(9-19-16)14(23)21-26/h8-9,12-13,20,26H,4-7,10H2,1-3H3,(H,21,23)(H,24,25)/t13-/m0/s1
InChIKeyARRNPMZKILYWAI-ZDUSSCGKSA-N
MW381.43 g/mol
LogP0.42
Rot. Bonds7

About (2S)-2-[[1-[5-(hydroxycarbamoyl)pyrimidin-2-yl]piperidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid

(2S)-2-[[1-[5-(hydroxycarbamoyl)pyrimidin-2-yl]piperidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid (PubChem CID 24984862) has the molecular formula C17H27N5O5 and a molecular weight of 381.43 g/mol. Its IUPAC name is (2S)-2-[[1-[5-(hydroxycarbamoyl)pyrimidin-2-yl]piperidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-[5-(hydroxycarbamoyl)pyrimidin-2-yl]piperidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid
PubChem CID24984862
Molecular FormulaC17H27N5O5
Molecular Weight381.43 g/mol
Exact Mass381.20
IUPAC Name(2S)-2-[[1-[5-(hydroxycarbamoyl)pyrimidin-2-yl]piperidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid
SMILESCC(C)(C)OC[C@H](NC1CCN(c2ncc(C(=O)NO)cn2)CC1)C(=O)O
InChIInChI=1S/C17H27N5O5/c1-17(2,3)27-10-13(15(24)25)20-12-4-6-22(7-5-12)16-18-8-11(9-19-16)14(23)21-26/h8-9,12-13,20,26H,4-7,10H2,1-3H3,(H,21,23)(H,24,25)/t13-/m0/s1
InChIKeyARRNPMZKILYWAI-ZDUSSCGKSA-N
XLogP0.42
TPSA136.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 50.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[4-[[[1-[5-(hydroxycarbamoyl)pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]phenyl]methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid
CID 24985888
methyl (2S)-2-cyclohexyl-2-[[1-[5-(hydroxycarbamoyl)pyrimidin-2-yl]piperidin-4-yl]methylamino]acetate
CID 89006686
methyl (2S)-2-cyclohexyl-2-[[4-[[[1-[5-(hydroxycarbamoyl)pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]cyclohexyl]methylamino]acetate
CID 89006777
ethyl 2-[4-(methylamino)piperidin-1-yl]pyrimidine-5-carboxylate
CID 142804810
cyclopentyl (2S)-2-cyclohexyl-2-[[4-[3-[1-[5-(hydroxycarbamoyl)pyrimidin-2-yl]piperidin-4-yl]propyl]cyclohexyl]methylamino]acetate
CID 160920427
2-(4-hydroxypiperidin-1-yl)pyrimidine-5-carboxylic acid
CID 53415565
(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(pyrazine-2-carbonylamino)propanoic acid
CID 53362907
tert-butyl 2-[4-(hydroxymethyl)piperidin-1-yl]pyrimidine-5-carboxylate
CID 155296742
1-(5-methoxycarbonylpyrimidin-2-yl)piperidine-4-carboxylic acid
CID 156541249
N-propan-2-yl-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 109246934
N-cycloheptyl-2-(4-methylpiperidin-1-yl)pyrimidine-5-carboxamide
CID 109250891
trifluoro-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidin-5-yl]boranuide
CID 167740695

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-[5-(hydroxycarbamoyl)pyrimidin-2-yl]piperidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid?
The IUPAC name of (2S)-2-[[1-[5-(hydroxycarbamoyl)pyrimidin-2-yl]piperidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid (CID 24984862) is (2S)-2-[[1-[5-(hydroxycarbamoyl)pyrimidin-2-yl]piperidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid.
What is the SMILES notation for (2S)-2-[[1-[5-(hydroxycarbamoyl)pyrimidin-2-yl]piperidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid?
The canonical SMILES for (2S)-2-[[1-[5-(hydroxycarbamoyl)pyrimidin-2-yl]piperidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid is CC(C)(C)OC[C@H](NC1CCN(c2ncc(C(=O)NO)cn2)CC1)C(=O)O.
What is the InChIKey of (2S)-2-[[1-[5-(hydroxycarbamoyl)pyrimidin-2-yl]piperidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid?
The InChIKey is ARRNPMZKILYWAI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H27N5O5/c1-17(2,3)27-10-13(15(24)25)20-12-4-6-22(7-5-12)16-18-8-11(9-19-16)14(23)21-26/h8-9,12-13,20,26H,4-7,10H2,1-3H3,(H,21,23)(H,24,25)/t13-/m0/s1.
What are the key properties of (2S)-2-[[1-[5-(hydroxycarbamoyl)pyrimidin-2-yl]piperidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid?
(2S)-2-[[1-[5-(hydroxycarbamoyl)pyrimidin-2-yl]piperidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid has a molecular weight of 381.43 g/mol, XLogP of 0.42, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-[5-(hydroxycarbamoyl)pyrimidin-2-yl]piperidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid is sourced from PubChem (CID 24984862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).