methyl (2S)-2-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-(4-hydroxyphenyl)propanoate

C18H18BNO6 — CID 145400097

IUPACmethyl (2S)-2-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-(4-hydroxyphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc2c(c1)B(O)OC2
InChIInChI=1S/C18H18BNO6/c1-25-18(23)16(8-11-2-6-14(21)7-3-11)20-17(22)12-4-5-13-10-26-19(24)15(13)9-12/h2-7,9,16,21,24H,8,10H2,1H3,(H,20,22)/t16-/m0/s1
InChIKeyMWQXWJGUXZEMIE-INIZCTEOSA-N
MW355.16 g/mol
LogP0.12
Rot. Bonds5

About methyl (2S)-2-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-(4-hydroxyphenyl)propanoate

methyl (2S)-2-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-(4-hydroxyphenyl)propanoate (PubChem CID 145400097) has the molecular formula C18H18BNO6 and a molecular weight of 355.16 g/mol. Its IUPAC name is methyl (2S)-2-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-(4-hydroxyphenyl)propanoate
PubChem CID145400097
Molecular FormulaC18H18BNO6
Molecular Weight355.16 g/mol
Exact Mass355.12
IUPAC Namemethyl (2S)-2-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-(4-hydroxyphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc2c(c1)B(O)OC2
InChIInChI=1S/C18H18BNO6/c1-25-18(23)16(8-11-2-6-14(21)7-3-11)20-17(22)12-4-5-13-10-26-19(24)15(13)9-12/h2-7,9,16,21,24H,8,10H2,1H3,(H,20,22)/t16-/m0/s1
InChIKeyMWQXWJGUXZEMIE-INIZCTEOSA-N
XLogP0.12
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.16
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-5-phenylpentanoate
CID 145400125
methyl (2S)-2-[[3,5-bis[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 139041889
methyl 3-[[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoate
CID 108799703
(3S)-3-[[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]-4-(4-methoxyphenyl)butanoic acid
CID 174146001
methyl (2S)-2-[[2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 46879179
methyl (2R)-2-benzamido-3-(1,3-dihydro-2-benzofuran-5-yl)propanoate
CID 155247481
methyl 3-(4-hydroxyphenyl)-2-(pyridine-3-carbonylamino)propanoate
CID 67326276
methyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate
CID 56777278
3-[[(2S,4R)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]-4-(4-hydroxyphenyl)butanoic acid
CID 174145949
(2,6-dimethylphenyl)methyl (2R)-4-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-methyl-4-oxobutanoate
CID 159235120
(3R)-4-amino-3-[[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]butanoic acid
CID 170523758
1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4,4-dimethoxybutan-1-one
CID 147159189

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-(4-hydroxyphenyl)propanoate?
The IUPAC name of methyl (2S)-2-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-(4-hydroxyphenyl)propanoate (CID 145400097) is methyl (2S)-2-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-(4-hydroxyphenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-(4-hydroxyphenyl)propanoate?
The canonical SMILES for methyl (2S)-2-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-(4-hydroxyphenyl)propanoate is COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc2c(c1)B(O)OC2.
What is the InChIKey of methyl (2S)-2-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-(4-hydroxyphenyl)propanoate?
The InChIKey is MWQXWJGUXZEMIE-INIZCTEOSA-N. The full InChI is InChI=1S/C18H18BNO6/c1-25-18(23)16(8-11-2-6-14(21)7-3-11)20-17(22)12-4-5-13-10-26-19(24)15(13)9-12/h2-7,9,16,21,24H,8,10H2,1H3,(H,20,22)/t16-/m0/s1.
What are the key properties of methyl (2S)-2-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-(4-hydroxyphenyl)propanoate?
methyl (2S)-2-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-(4-hydroxyphenyl)propanoate has a molecular weight of 355.16 g/mol, XLogP of 0.12, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 145400097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).