[(1R)-1-[[(2S)-2-[[2-(9H-fluoren-9-yl)acetyl]amino]-4-methoxy-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid

C25H31BN2O6 — CID 165382056

IUPAC[(1R)-1-[[(2S)-2-[[2-(9H-fluoren-9-yl)acetyl]amino]-4-methoxy-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid
SMILESCOC(=O)C[C@H](NC(=O)CC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CC(C)C)B(O)O
InChIInChI=1S/C25H31BN2O6/c1-15(2)12-22(26(32)33)28-25(31)21(14-24(30)34-3)27-23(29)13-20-18-10-6-4-8-16(18)17-9-5-7-11-19(17)20/h4-11,15,20-22,32-33H,12-14H2,1-3H3,(H,27,29)(H,28,31)/t21-,22-/m0/s1
InChIKeyHUWPCNKWPKJDOJ-VXKWHMMOSA-N
MW466.34 g/mol
LogP1.78
Rot. Bonds10

About [(1R)-1-[[(2S)-2-[[2-(9H-fluoren-9-yl)acetyl]amino]-4-methoxy-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid

[(1R)-1-[[(2S)-2-[[2-(9H-fluoren-9-yl)acetyl]amino]-4-methoxy-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid (PubChem CID 165382056) has the molecular formula C25H31BN2O6 and a molecular weight of 466.34 g/mol. Its IUPAC name is [(1R)-1-[[(2S)-2-[[2-(9H-fluoren-9-yl)acetyl]amino]-4-methoxy-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2S)-2-[[2-(9H-fluoren-9-yl)acetyl]amino]-4-methoxy-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid
PubChem CID165382056
Molecular FormulaC25H31BN2O6
Molecular Weight466.34 g/mol
Exact Mass466.23
IUPAC Name[(1R)-1-[[(2S)-2-[[2-(9H-fluoren-9-yl)acetyl]amino]-4-methoxy-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid
SMILESCOC(=O)C[C@H](NC(=O)CC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CC(C)C)B(O)O
InChIInChI=1S/C25H31BN2O6/c1-15(2)12-22(26(32)33)28-25(31)21(14-24(30)34-3)27-23(29)13-20-18-10-6-4-8-16(18)17-9-5-7-11-19(17)20/h4-11,15,20-22,32-33H,12-14H2,1-3H3,(H,27,29)(H,28,31)/t21-,22-/m0/s1
InChIKeyHUWPCNKWPKJDOJ-VXKWHMMOSA-N
XLogP1.78
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.34
LogP ≤ 51.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-[[(2S)-2-[(2-cyclopropylacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutyl]boronic acid
CID 165382044
(2S)-2-[[2-(9H-fluoren-9-yl)acetyl]amino]propanoic acid
CID 172800253
[3-methyl-1-[[3-phenyl-2-(3-phenylpropanoylamino)propanoyl]amino]butyl]boronic acid
CID 3850789
[1-[[2-[(2-chloro-4-methoxybenzoyl)amino]-4-methylpentanoyl]amino]-3-methylbutyl]boronic acid
CID 155559396
ethane;methyl-[3-methyl-1-[2-[[2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]amino]butanoylamino]butyl]borinic acid
CID 90834980
4-(1-carboxyethylamino)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-oxobutanoic acid
CID 22078231
(2S)-2-[[2-(2-hydroxyphenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid
CID 80741011
[(1R)-1-[[(2S)-2-[[(2S)-3-(3,4-dimethoxyphenyl)-2-[[2-(3-phenoxyphenyl)acetyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutyl]boronic acid
CID 67492953
[(1R)-1-[[(2S)-2-[(1R)-1-hydroxyethyl]-4-oxo-4-(4-phenylphenyl)butanoyl]amino]-3-methylbutyl]boronic acid
CID 58301733
methyl (3S)-4-[[(2S,3S)-2-[[4-amino-3-(9H-fluoren-9-ylmethoxycarbonylamino)-6-methylheptanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoate
CID 70407677
2-(9H-fluoren-9-yl)-4-methoxy-4-oxobutanoic acid
CID 102547292
[(1S)-1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid
CID 118989385

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2S)-2-[[2-(9H-fluoren-9-yl)acetyl]amino]-4-methoxy-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid?
The IUPAC name of [(1R)-1-[[(2S)-2-[[2-(9H-fluoren-9-yl)acetyl]amino]-4-methoxy-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid (CID 165382056) is [(1R)-1-[[(2S)-2-[[2-(9H-fluoren-9-yl)acetyl]amino]-4-methoxy-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(2S)-2-[[2-(9H-fluoren-9-yl)acetyl]amino]-4-methoxy-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(2S)-2-[[2-(9H-fluoren-9-yl)acetyl]amino]-4-methoxy-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid is COC(=O)C[C@H](NC(=O)CC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CC(C)C)B(O)O.
What is the InChIKey of [(1R)-1-[[(2S)-2-[[2-(9H-fluoren-9-yl)acetyl]amino]-4-methoxy-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid?
The InChIKey is HUWPCNKWPKJDOJ-VXKWHMMOSA-N. The full InChI is InChI=1S/C25H31BN2O6/c1-15(2)12-22(26(32)33)28-25(31)21(14-24(30)34-3)27-23(29)13-20-18-10-6-4-8-16(18)17-9-5-7-11-19(17)20/h4-11,15,20-22,32-33H,12-14H2,1-3H3,(H,27,29)(H,28,31)/t21-,22-/m0/s1.
What are the key properties of [(1R)-1-[[(2S)-2-[[2-(9H-fluoren-9-yl)acetyl]amino]-4-methoxy-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid?
[(1R)-1-[[(2S)-2-[[2-(9H-fluoren-9-yl)acetyl]amino]-4-methoxy-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 466.34 g/mol, XLogP of 1.78, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2S)-2-[[2-(9H-fluoren-9-yl)acetyl]amino]-4-methoxy-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 165382056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).