[(1R)-1-[[(2S)-2-(butanoylamino)-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid

C18H29BN2O4 — CID 127032449

IUPAC[(1R)-1-[[(2S)-2-(butanoylamino)-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid
SMILESCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)B(O)O
InChIInChI=1S/C18H29BN2O4/c1-4-8-17(22)20-15(12-14-9-6-5-7-10-14)18(23)21-16(19(24)25)11-13(2)3/h5-7,9-10,13,15-16,24-25H,4,8,11-12H2,1-3H3,(H,20,22)(H,21,23)/t15-,16-/m0/s1
InChIKeyHWPLIQKUQGRWFY-HOTGVXAUSA-N
MW348.25 g/mol
LogP1.06
Rot. Bonds10

About [(1R)-1-[[(2S)-2-(butanoylamino)-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid

[(1R)-1-[[(2S)-2-(butanoylamino)-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid (PubChem CID 127032449) has the molecular formula C18H29BN2O4 and a molecular weight of 348.25 g/mol. Its IUPAC name is [(1R)-1-[[(2S)-2-(butanoylamino)-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2S)-2-(butanoylamino)-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid
PubChem CID127032449
Molecular FormulaC18H29BN2O4
Molecular Weight348.25 g/mol
Exact Mass348.22
IUPAC Name[(1R)-1-[[(2S)-2-(butanoylamino)-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid
SMILESCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)B(O)O
InChIInChI=1S/C18H29BN2O4/c1-4-8-17(22)20-15(12-14-9-6-5-7-10-14)18(23)21-16(19(24)25)11-13(2)3/h5-7,9-10,13,15-16,24-25H,4,8,11-12H2,1-3H3,(H,20,22)(H,21,23)/t15-,16-/m0/s1
InChIKeyHWPLIQKUQGRWFY-HOTGVXAUSA-N
XLogP1.06
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.25
LogP ≤ 51.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 11597698
CID 11597698
CID 122296
CID 122296
CID 6992304
CID 6992304
CID 194777
CID 194777
CID 16132253
CID 16132253
CID 6992310
CID 6992310
CID 5488196
CID 5488196
CID 6993120
CID 6993120
CID 11597697
CID 11597697
CID 76808
CID 76808
CID 448763
CID 448763
CID 5288064
CID 5288064

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2S)-2-(butanoylamino)-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid?
The IUPAC name of [(1R)-1-[[(2S)-2-(butanoylamino)-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid (CID 127032449) is [(1R)-1-[[(2S)-2-(butanoylamino)-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(2S)-2-(butanoylamino)-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(2S)-2-(butanoylamino)-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid is CCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)B(O)O.
What is the InChIKey of [(1R)-1-[[(2S)-2-(butanoylamino)-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid?
The InChIKey is HWPLIQKUQGRWFY-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H29BN2O4/c1-4-8-17(22)20-15(12-14-9-6-5-7-10-14)18(23)21-16(19(24)25)11-13(2)3/h5-7,9-10,13,15-16,24-25H,4,8,11-12H2,1-3H3,(H,20,22)(H,21,23)/t15-,16-/m0/s1.
What are the key properties of [(1R)-1-[[(2S)-2-(butanoylamino)-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid?
[(1R)-1-[[(2S)-2-(butanoylamino)-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 348.25 g/mol, XLogP of 1.06, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2S)-2-(butanoylamino)-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 127032449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).