2-[(2R)-2-[[hydroxy(methyl)boranyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]benzoic acid

C16H24BNO5 — CID 123448247

IUPAC2-[(2R)-2-[[hydroxy(methyl)boranyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]benzoic acid
SMILESCB(O)N[C@@H](CC(=O)OC(C)(C)C)Cc1ccccc1C(=O)O
InChIInChI=1S/C16H24BNO5/c1-16(2,3)23-14(19)10-12(18-17(4)22)9-11-7-5-6-8-13(11)15(20)21/h5-8,12,18,22H,9-10H2,1-4H3,(H,20,21)/t12-/m1/s1
InChIKeyMJVZRZWVVDGAHY-GFCCVEGCSA-N
MW321.18 g/mol
LogP1.73
Rot. Bonds7

About 2-[(2R)-2-[[hydroxy(methyl)boranyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]benzoic acid

2-[(2R)-2-[[hydroxy(methyl)boranyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]benzoic acid (PubChem CID 123448247) has the molecular formula C16H24BNO5 and a molecular weight of 321.18 g/mol. Its IUPAC name is 2-[(2R)-2-[[hydroxy(methyl)boranyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]benzoic acid.

Molecular Properties

Compound Name2-[(2R)-2-[[hydroxy(methyl)boranyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]benzoic acid
PubChem CID123448247
Molecular FormulaC16H24BNO5
Molecular Weight321.18 g/mol
Exact Mass321.17
IUPAC Name2-[(2R)-2-[[hydroxy(methyl)boranyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]benzoic acid
SMILESCB(O)N[C@@H](CC(=O)OC(C)(C)C)Cc1ccccc1C(=O)O
InChIInChI=1S/C16H24BNO5/c1-16(2,3)23-14(19)10-12(18-17(4)22)9-11-7-5-6-8-13(11)15(20)21/h5-8,12,18,22H,9-10H2,1-4H3,(H,20,21)/t12-/m1/s1
InChIKeyMJVZRZWVVDGAHY-GFCCVEGCSA-N
XLogP1.73
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.18
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(2R)-2-[[hydroxy(methyl)boranyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]benzoic acid with MolForge

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Related Compounds

N-[(2S)-1-(2-amino-5-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid
CID 140770764
N-[(2S)-1-[5-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid
CID 140770917
2-[[2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]benzoic acid
CID 18323076
2-(aminomethyl)benzoic acid;tert-butyl carbonochloridate
CID 159735444
4-methyl-3-[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]benzoic acid
CID 126510966
4-O-tert-butyl 1-O-methyl 2-[(2-phenylphenyl)methyl]butanedioate
CID 67208834
(3S)-3-amino-4-[5-[bis(2-chloroethyl)amino]naphthalen-1-yl]butanoic acid;N-[(2S)-1-(5-aminonaphthalen-1-yl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid;N-[(2S)-1-[5-[bis(2-chloroethyl)amino]naphthalen-1-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid;5-bromonaphthalen-1-amine;2-chloroacetaldehyde;N-[(2R)-1-iodo-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid
CID 158643951
tert-butyl (3S)-4-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxo-3-propan-2-yloxybutanoate
CID 144615323
(2S)-2-benzyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 11482453
tert-butyl (3S)-3-amino-4-anilino-4-oxobutanoate
CID 54337711
tert-butyl (3R)-3-amino-4-oxo-4-[[(1R)-1-phenylethyl]amino]butanoate
CID 167312578
2-[(2R)-2-aminopropyl]benzoic acid
CID 20581914

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-[[hydroxy(methyl)boranyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]benzoic acid?
The IUPAC name of 2-[(2R)-2-[[hydroxy(methyl)boranyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]benzoic acid (CID 123448247) is 2-[(2R)-2-[[hydroxy(methyl)boranyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]benzoic acid.
What is the SMILES notation for 2-[(2R)-2-[[hydroxy(methyl)boranyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]benzoic acid?
The canonical SMILES for 2-[(2R)-2-[[hydroxy(methyl)boranyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]benzoic acid is CB(O)N[C@@H](CC(=O)OC(C)(C)C)Cc1ccccc1C(=O)O.
What is the InChIKey of 2-[(2R)-2-[[hydroxy(methyl)boranyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]benzoic acid?
The InChIKey is MJVZRZWVVDGAHY-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H24BNO5/c1-16(2,3)23-14(19)10-12(18-17(4)22)9-11-7-5-6-8-13(11)15(20)21/h5-8,12,18,22H,9-10H2,1-4H3,(H,20,21)/t12-/m1/s1.
What are the key properties of 2-[(2R)-2-[[hydroxy(methyl)boranyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]benzoic acid?
2-[(2R)-2-[[hydroxy(methyl)boranyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]benzoic acid has a molecular weight of 321.18 g/mol, XLogP of 1.73, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-[[hydroxy(methyl)boranyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]benzoic acid is sourced from PubChem (CID 123448247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).