[6-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3-pyridinyl]boronic acid

C14H21BN2O6 — CID 123302805

IUPAC[6-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3-pyridinyl]boronic acid
SMILESCOC(=O)[C@H](Cc1ccc(B(O)O)cn1)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H21BN2O6/c1-14(2,3)23-13(19)17-11(12(18)22-4)7-10-6-5-9(8-16-10)15(20)21/h5-6,8,11,20-21H,7H2,1-4H3,(H,17,19)/t11-/m0/s1
InChIKeyAGYQCKWRCWXBRP-NSHDSACASA-N
MW324.14 g/mol
LogP-0.63
Rot. Bonds5

About [6-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3-pyridinyl]boronic acid

[6-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3-pyridinyl]boronic acid (PubChem CID 123302805) has the molecular formula C14H21BN2O6 and a molecular weight of 324.14 g/mol. Its IUPAC name is [6-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3-pyridinyl]boronic acid.

Molecular Properties

Compound Name[6-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3-pyridinyl]boronic acid
PubChem CID123302805
Molecular FormulaC14H21BN2O6
Molecular Weight324.14 g/mol
Exact Mass324.15
IUPAC Name[6-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3-pyridinyl]boronic acid
SMILESCOC(=O)[C@H](Cc1ccc(B(O)O)cn1)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H21BN2O6/c1-14(2,3)23-13(19)17-11(12(18)22-4)7-10-6-5-9(8-16-10)15(20)21/h5-6,8,11,20-21H,7H2,1-4H3,(H,17,19)/t11-/m0/s1
InChIKeyAGYQCKWRCWXBRP-NSHDSACASA-N
XLogP-0.63
TPSA117.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.14
LogP ≤ 5-0.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [6-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3-pyridinyl]boronic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-methyl-2-pyridinyl)propanoate
CID 118017216
methyl (2S)-3-(6-methoxypyridazin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 166810317
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-4-yl)propanoate;hydrochloride
CID 156702107
[4-[(2S)-3-methoxy-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-oxopropyl]phenyl]boronic acid
CID 168938853
methyl (2S)-4-(5-cyano-2-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 134373211
methyl (2S)-3-(2-methoxypyrimidin-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 163921258
2-amino-3-(5-borono-2-pyridinyl)-2-methylpropanoic acid
CID 174236446
2-bromo-5-methylpyridine;methyl (2S)-3-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-(trifluoromethyl)-2-pyridinyl]propanoate
CID 158085665
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyrimidin-5-ylpropanoate
CID 118368540
3-(4-boronophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino](113C)propanoic acid
CID 165413551
methyl (2S)-3-[1-(2-methylphenyl)imidazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 132518239
methyl 3-(4-ethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 74956667

Frequently Asked Questions

What is the IUPAC name of [6-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3-pyridinyl]boronic acid?
The IUPAC name of [6-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3-pyridinyl]boronic acid (CID 123302805) is [6-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3-pyridinyl]boronic acid.
What is the SMILES notation for [6-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3-pyridinyl]boronic acid?
The canonical SMILES for [6-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3-pyridinyl]boronic acid is COC(=O)[C@H](Cc1ccc(B(O)O)cn1)NC(=O)OC(C)(C)C.
What is the InChIKey of [6-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3-pyridinyl]boronic acid?
The InChIKey is AGYQCKWRCWXBRP-NSHDSACASA-N. The full InChI is InChI=1S/C14H21BN2O6/c1-14(2,3)23-13(19)17-11(12(18)22-4)7-10-6-5-9(8-16-10)15(20)21/h5-6,8,11,20-21H,7H2,1-4H3,(H,17,19)/t11-/m0/s1.
What are the key properties of [6-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3-pyridinyl]boronic acid?
[6-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3-pyridinyl]boronic acid has a molecular weight of 324.14 g/mol, XLogP of -0.63, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3-pyridinyl]boronic acid is sourced from PubChem (CID 123302805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).