(2S)-2-[(6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]hexanoic acid

C17H21N3O4 — CID 120615622

IUPAC(2S)-2-[(6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)c1cc(C2CC2)nc2onc(C)c12)C(=O)O
InChIInChI=1S/C17H21N3O4/c1-3-4-5-12(17(22)23)18-15(21)11-8-13(10-6-7-10)19-16-14(11)9(2)20-24-16/h8,10,12H,3-7H2,1-2H3,(H,18,21)(H,22,23)/t12-/m0/s1
InChIKeyDUJBIAKIDAWQSO-LBPRGKRZSA-N
MW331.37 g/mol
LogP2.78
Rot. Bonds7

About (2S)-2-[(6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]hexanoic acid

(2S)-2-[(6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]hexanoic acid (PubChem CID 120615622) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is (2S)-2-[(6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]hexanoic acid
PubChem CID120615622
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name(2S)-2-[(6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)c1cc(C2CC2)nc2onc(C)c12)C(=O)O
InChIInChI=1S/C17H21N3O4/c1-3-4-5-12(17(22)23)18-15(21)11-8-13(10-6-7-10)19-16-14(11)9(2)20-24-16/h8,10,12H,3-7H2,1-2H3,(H,18,21)(H,22,23)/t12-/m0/s1
InChIKeyDUJBIAKIDAWQSO-LBPRGKRZSA-N
XLogP2.78
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]hexanoic acid with MolForge

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Related Compounds

methyl 2-[(6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]-4-methylpentanoate
CID 51302326
6-cyclopropyl-3-methyl-N-(1-propylpiperidin-4-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 86916614
(2R)-2-[(6-cyclopropyl-3-propyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]-3-methylbutanoic acid
CID 119368132
6-cyclopropyl-3-methyl-N-[1-(4-propan-2-ylphenyl)ethyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 171315013
7-[(6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]heptanoic acid
CID 119227173
2-[(6-cyclopropyl-3-propyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]propanoic acid
CID 119348501
(2R)-2-[(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]-4-hydroxybutanoic acid
CID 107822981
6-cyclopropyl-N-[(2R)-2-(ethylamino)propyl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 120652981
(2R)-2-[(6-cyclopropyl-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]-3-methylbutanoic acid
CID 119368348
6-cyclopropyl-3-methyl-N-[2-(methylamino)propyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 120830455
6-cyclopropyl-3-methyl-N-(3-phenyl-1,2-oxazol-5-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 171314992
N-(1-amino-2-methylpropan-2-yl)-6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 119524902

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]hexanoic acid?
The IUPAC name of (2S)-2-[(6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]hexanoic acid (CID 120615622) is (2S)-2-[(6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[(6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]hexanoic acid?
The canonical SMILES for (2S)-2-[(6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]hexanoic acid is CCCC[C@H](NC(=O)c1cc(C2CC2)nc2onc(C)c12)C(=O)O.
What is the InChIKey of (2S)-2-[(6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]hexanoic acid?
The InChIKey is DUJBIAKIDAWQSO-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-3-4-5-12(17(22)23)18-15(21)11-8-13(10-6-7-10)19-16-14(11)9(2)20-24-16/h8,10,12H,3-7H2,1-2H3,(H,18,21)(H,22,23)/t12-/m0/s1.
What are the key properties of (2S)-2-[(6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]hexanoic acid?
(2S)-2-[(6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]hexanoic acid has a molecular weight of 331.37 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]hexanoic acid is sourced from PubChem (CID 120615622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).