3-(4-boronophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino](113C)propanoic acid

C14H20BNO6 — CID 165413551

IUPAC3-(4-boronophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino](113C)propanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(B(O)O)cc1)[13C](=O)O
InChIInChI=1S/C14H20BNO6/c1-14(2,3)22-13(19)16-11(12(17)18)8-9-4-6-10(7-5-9)15(20)21/h4-7,11,20-21H,8H2,1-3H3,(H,16,19)(H,17,18)/i12+1
InChIKeySGRRXMOSJYUMBY-HNHCFKFXSA-N
MW310.12 g/mol
LogP-0.11
Rot. Bonds5

About 3-(4-boronophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino](113C)propanoic acid

3-(4-boronophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino](113C)propanoic acid (PubChem CID 165413551) has the molecular formula C14H20BNO6 and a molecular weight of 310.12 g/mol. Its IUPAC name is 3-(4-boronophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino](113C)propanoic acid.

Molecular Properties

Compound Name3-(4-boronophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino](113C)propanoic acid
PubChem CID165413551
Molecular FormulaC14H20BNO6
Molecular Weight310.12 g/mol
Exact Mass310.14
IUPAC Name3-(4-boronophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino](113C)propanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(B(O)O)cc1)[13C](=O)O
InChIInChI=1S/C14H20BNO6/c1-14(2,3)22-13(19)16-11(12(17)18)8-9-4-6-10(7-5-9)15(20)21/h4-7,11,20-21H,8H2,1-3H3,(H,16,19)(H,17,18)/i12+1
InChIKeySGRRXMOSJYUMBY-HNHCFKFXSA-N
XLogP-0.11
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.12
LogP ≤ 5-0.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethane;3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 176967438
bis((2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid);zinc
CID 11114823
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoic acid
CID 4623908
(2S)-3-[4-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154814740
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoic acid
CID 129388546
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 7017901
lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174145347
3-[4-(difluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 103841364
3-(4-methoxycarbonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 21471155
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenoxyphenyl)propanoic acid
CID 22867470
[4-[(2S)-3-methoxy-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-oxopropyl]phenyl]boronic acid
CID 168938853
2-acetamido-3-(4-boronophenyl)propanoic acid
CID 72627400

Frequently Asked Questions

What is the IUPAC name of 3-(4-boronophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino](113C)propanoic acid?
The IUPAC name of 3-(4-boronophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino](113C)propanoic acid (CID 165413551) is 3-(4-boronophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino](113C)propanoic acid.
What is the SMILES notation for 3-(4-boronophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino](113C)propanoic acid?
The canonical SMILES for 3-(4-boronophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino](113C)propanoic acid is CC(C)(C)OC(=O)NC(Cc1ccc(B(O)O)cc1)[13C](=O)O.
What is the InChIKey of 3-(4-boronophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino](113C)propanoic acid?
The InChIKey is SGRRXMOSJYUMBY-HNHCFKFXSA-N. The full InChI is InChI=1S/C14H20BNO6/c1-14(2,3)22-13(19)16-11(12(17)18)8-9-4-6-10(7-5-9)15(20)21/h4-7,11,20-21H,8H2,1-3H3,(H,16,19)(H,17,18)/i12+1.
What are the key properties of 3-(4-boronophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino](113C)propanoic acid?
3-(4-boronophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino](113C)propanoic acid has a molecular weight of 310.12 g/mol, XLogP of -0.11, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-boronophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino](113C)propanoic acid is sourced from PubChem (CID 165413551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).