methyl (2R)-2-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-5-phenylpentanoate

C20H22BNO5 — CID 145400125

IUPACmethyl (2R)-2-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-5-phenylpentanoate
SMILESCOC(=O)[C@@H](CCCc1ccccc1)NC(=O)c1ccc2c(c1)B(O)OC2
InChIInChI=1S/C20H22BNO5/c1-26-20(24)18(9-5-8-14-6-3-2-4-7-14)22-19(23)15-10-11-16-13-27-21(25)17(16)12-15/h2-4,6-7,10-12,18,25H,5,8-9,13H2,1H3,(H,22,23)/t18-/m1/s1
InChIKeyVSRFKTCUHCQFMC-GOSISDBHSA-N
MW367.21 g/mol
LogP1.20
Rot. Bonds7

About methyl (2R)-2-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-5-phenylpentanoate

methyl (2R)-2-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-5-phenylpentanoate (PubChem CID 145400125) has the molecular formula C20H22BNO5 and a molecular weight of 367.21 g/mol. Its IUPAC name is methyl (2R)-2-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-5-phenylpentanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-5-phenylpentanoate
PubChem CID145400125
Molecular FormulaC20H22BNO5
Molecular Weight367.21 g/mol
Exact Mass367.16
IUPAC Namemethyl (2R)-2-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-5-phenylpentanoate
SMILESCOC(=O)[C@@H](CCCc1ccccc1)NC(=O)c1ccc2c(c1)B(O)OC2
InChIInChI=1S/C20H22BNO5/c1-26-20(24)18(9-5-8-14-6-3-2-4-7-14)22-19(23)15-10-11-16-13-27-21(25)17(16)12-15/h2-4,6-7,10-12,18,25H,5,8-9,13H2,1H3,(H,22,23)/t18-/m1/s1
InChIKeyVSRFKTCUHCQFMC-GOSISDBHSA-N
XLogP1.20
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.21
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-(4-hydroxyphenyl)propanoate
CID 145400097
1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4-phenylbutan-1-one
CID 148831057
methyl (2S)-2-[[4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate
CID 90371387
methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-4-phenylbutanoate
CID 162659475
methyl (2S)-6-amino-2-[[4-amino-3-[[(2S)-2-amino-4-phenylbutanoyl]amino]benzoyl]amino]hexanoate
CID 71817809
(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-(chloroamino)-4-phenylbutanoate
CID 121299211
methyl 4-methylsulfanyl-2-[[2-(3-phenylpropyl)-1,3-benzoxazole-5-carbonyl]amino]butanoate
CID 45245990
3-[[(4R)-1-hydroxy-4,5-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pentyl]amino]propanoic acid
CID 170597460
methyl (2S)-4-methoxy-2-(naphthalene-2-carbonylamino)butanoate
CID 101108438
3-trimethylsilylpropyl 1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate
CID 140761896
methyl (2R)-2-benzamido-3-(1,3-dihydro-2-benzofuran-5-yl)propanoate
CID 155247481

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-5-phenylpentanoate?
The IUPAC name of methyl (2R)-2-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-5-phenylpentanoate (CID 145400125) is methyl (2R)-2-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-5-phenylpentanoate.
What is the SMILES notation for methyl (2R)-2-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-5-phenylpentanoate?
The canonical SMILES for methyl (2R)-2-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-5-phenylpentanoate is COC(=O)[C@@H](CCCc1ccccc1)NC(=O)c1ccc2c(c1)B(O)OC2.
What is the InChIKey of methyl (2R)-2-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-5-phenylpentanoate?
The InChIKey is VSRFKTCUHCQFMC-GOSISDBHSA-N. The full InChI is InChI=1S/C20H22BNO5/c1-26-20(24)18(9-5-8-14-6-3-2-4-7-14)22-19(23)15-10-11-16-13-27-21(25)17(16)12-15/h2-4,6-7,10-12,18,25H,5,8-9,13H2,1H3,(H,22,23)/t18-/m1/s1.
What are the key properties of methyl (2R)-2-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-5-phenylpentanoate?
methyl (2R)-2-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-5-phenylpentanoate has a molecular weight of 367.21 g/mol, XLogP of 1.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-5-phenylpentanoate is sourced from PubChem (CID 145400125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).