3-[(2R)-2-borono-2-[(2-thiophen-2-ylacetyl)amino]ethyl]-4-methylbenzoic acid

C16H18BNO5S — CID 68734226

IUPAC3-[(2R)-2-borono-2-[(2-thiophen-2-ylacetyl)amino]ethyl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1C[C@H](NC(=O)Cc1cccs1)B(O)O
InChIInChI=1S/C16H18BNO5S/c1-10-4-5-11(16(20)21)7-12(10)8-14(17(22)23)18-15(19)9-13-3-2-6-24-13/h2-7,14,22-23H,8-9H2,1H3,(H,18,19)(H,20,21)/t14-/m0/s1
InChIKeyJOAHHIHIDZTMTL-AWEZNQCLSA-N
MW347.20 g/mol
LogP1.04
Rot. Bonds7

About 3-[(2R)-2-borono-2-[(2-thiophen-2-ylacetyl)amino]ethyl]-4-methylbenzoic acid

3-[(2R)-2-borono-2-[(2-thiophen-2-ylacetyl)amino]ethyl]-4-methylbenzoic acid (PubChem CID 68734226) has the molecular formula C16H18BNO5S and a molecular weight of 347.20 g/mol. Its IUPAC name is 3-[(2R)-2-borono-2-[(2-thiophen-2-ylacetyl)amino]ethyl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[(2R)-2-borono-2-[(2-thiophen-2-ylacetyl)amino]ethyl]-4-methylbenzoic acid
PubChem CID68734226
Molecular FormulaC16H18BNO5S
Molecular Weight347.20 g/mol
Exact Mass347.10
IUPAC Name3-[(2R)-2-borono-2-[(2-thiophen-2-ylacetyl)amino]ethyl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1C[C@H](NC(=O)Cc1cccs1)B(O)O
InChIInChI=1S/C16H18BNO5S/c1-10-4-5-11(16(20)21)7-12(10)8-14(17(22)23)18-15(19)9-13-3-2-6-24-13/h2-7,14,22-23H,8-9H2,1H3,(H,18,19)(H,20,21)/t14-/m0/s1
InChIKeyJOAHHIHIDZTMTL-AWEZNQCLSA-N
XLogP1.04
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.20
LogP ≤ 51.04
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

3-[(S)-borono-[(2-thiophen-2-ylacetyl)amino]methyl]benzoic acid
CID 102172764
N-[(R)-(3,4-dimethylphenyl)-phenylmethyl]-2-thiophen-2-ylacetamide
CID 32576120
N-(1-aminoethyl)-2-thiophen-2-ylacetamide
CID 173143442
N-[1-(2-methylphenyl)ethyl]-2-thiophen-2-ylacetamide
CID 47004762
N-benzhydryl-2-thiophen-2-ylacetamide
CID 785978
4-methoxy-3-[(2-thiophen-2-ylacetyl)amino]benzoic acid
CID 63742917
N-[1-(5-methyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]-2-thiophen-2-ylacetamide
CID 110322181
4-methyl-3-[methyl(2-thiophen-2-ylethyl)sulfamoyl]benzoic acid
CID 146121375
N-[(2R)-1-hydroxypropan-2-yl]-2-thiophen-2-ylacetamide
CID 39086744
2-thiophen-2-yl-N-[2-[(2-thiophen-2-ylacetyl)amino]ethyl]acetamide
CID 25146649
(2R)-4-hydroxy-2-[(2-thiophen-2-ylacetyl)amino]butanoic acid
CID 107822672
methyl 2-phenyl-2-[(2-thiophen-2-ylacetyl)amino]acetate
CID 62109356

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-borono-2-[(2-thiophen-2-ylacetyl)amino]ethyl]-4-methylbenzoic acid?
The IUPAC name of 3-[(2R)-2-borono-2-[(2-thiophen-2-ylacetyl)amino]ethyl]-4-methylbenzoic acid (CID 68734226) is 3-[(2R)-2-borono-2-[(2-thiophen-2-ylacetyl)amino]ethyl]-4-methylbenzoic acid.
What is the SMILES notation for 3-[(2R)-2-borono-2-[(2-thiophen-2-ylacetyl)amino]ethyl]-4-methylbenzoic acid?
The canonical SMILES for 3-[(2R)-2-borono-2-[(2-thiophen-2-ylacetyl)amino]ethyl]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1C[C@H](NC(=O)Cc1cccs1)B(O)O.
What is the InChIKey of 3-[(2R)-2-borono-2-[(2-thiophen-2-ylacetyl)amino]ethyl]-4-methylbenzoic acid?
The InChIKey is JOAHHIHIDZTMTL-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H18BNO5S/c1-10-4-5-11(16(20)21)7-12(10)8-14(17(22)23)18-15(19)9-13-3-2-6-24-13/h2-7,14,22-23H,8-9H2,1H3,(H,18,19)(H,20,21)/t14-/m0/s1.
What are the key properties of 3-[(2R)-2-borono-2-[(2-thiophen-2-ylacetyl)amino]ethyl]-4-methylbenzoic acid?
3-[(2R)-2-borono-2-[(2-thiophen-2-ylacetyl)amino]ethyl]-4-methylbenzoic acid has a molecular weight of 347.20 g/mol, XLogP of 1.04, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-borono-2-[(2-thiophen-2-ylacetyl)amino]ethyl]-4-methylbenzoic acid is sourced from PubChem (CID 68734226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).