(2S)-3-(3-borono-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C14H20BNO7 — CID 171444373

IUPAC(2S)-3-(3-borono-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cccc(B(O)O)c1O)C(=O)O
InChIInChI=1S/C14H20BNO7/c1-14(2,3)23-13(20)16-10(12(18)19)7-8-5-4-6-9(11(8)17)15(21)22/h4-6,10,17,21-22H,7H2,1-3H3,(H,16,20)(H,18,19)/t10-/m0/s1
InChIKeyVNJJJDSQRAIMRC-JTQLQIEISA-N
MW325.13 g/mol
LogP-0.41
Rot. Bonds5

About (2S)-3-(3-borono-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2S)-3-(3-borono-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 171444373) has the molecular formula C14H20BNO7 and a molecular weight of 325.13 g/mol. Its IUPAC name is (2S)-3-(3-borono-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(3-borono-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID171444373
Molecular FormulaC14H20BNO7
Molecular Weight325.13 g/mol
Exact Mass325.13
IUPAC Name(2S)-3-(3-borono-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cccc(B(O)O)c1O)C(=O)O
InChIInChI=1S/C14H20BNO7/c1-14(2,3)23-13(20)16-10(12(18)19)7-8-5-4-6-9(11(8)17)15(21)22/h4-6,10,17,21-22H,7H2,1-3H3,(H,16,20)(H,18,19)/t10-/m0/s1
InChIKeyVNJJJDSQRAIMRC-JTQLQIEISA-N
XLogP-0.41
TPSA136.32 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.13
LogP ≤ 5-0.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,3,4-trihydroxyphenyl)propanoic acid
CID 170880308
(2R)-3-(2,3-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 73013228
(2S)-3-(2-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 54759073
(2S)-3-(2-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2734475
(2R)-3-[2-(dimethylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 155920846
(2S)-3-(2-carbamoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2762267
3-(4-boronophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino](113C)propanoic acid
CID 165413551
(2S)-3-(2-ethyl-6-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 16737554
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-quinolin-8-ylpropanoic acid
CID 103666134
(2S)-3-(2-chloro-3-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 121233378
methyl (2S)-3-(3-chloro-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 171104095
3-(2-chloro-3-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 163143488

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3-borono-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2S)-3-(3-borono-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 171444373) is (2S)-3-(3-borono-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-(3-borono-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2S)-3-(3-borono-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)N[C@@H](Cc1cccc(B(O)O)c1O)C(=O)O.
What is the InChIKey of (2S)-3-(3-borono-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is VNJJJDSQRAIMRC-JTQLQIEISA-N. The full InChI is InChI=1S/C14H20BNO7/c1-14(2,3)23-13(20)16-10(12(18)19)7-8-5-4-6-9(11(8)17)15(21)22/h4-6,10,17,21-22H,7H2,1-3H3,(H,16,20)(H,18,19)/t10-/m0/s1.
What are the key properties of (2S)-3-(3-borono-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2S)-3-(3-borono-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 325.13 g/mol, XLogP of -0.41, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3-borono-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 171444373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).