[(1R)-1-[[(2S,3R)-2-[(4-butylbenzoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutoxy]boronic acid

C20H33BN2O6 — CID 142779704

IUPAC[(1R)-1-[[(2S,3R)-2-[(4-butylbenzoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutoxy]boronic acid
SMILESCCCCc1ccc(C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)OB(O)O)[C@@H](C)O)cc1
InChIInChI=1S/C20H33BN2O6/c1-5-6-7-15-8-10-16(11-9-15)19(25)23-18(14(4)24)20(26)22-17(12-13(2)3)29-21(27)28/h8-11,13-14,17-18,24,27-28H,5-7,12H2,1-4H3,(H,22,26)(H,23,25)/t14-,17-,18+/m1/s1
InChIKeyYFCYGFAUVOMHFH-OLMNPRSZSA-N
MW408.30 g/mol
LogP0.98
Rot. Bonds12

About [(1R)-1-[[(2S,3R)-2-[(4-butylbenzoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutoxy]boronic acid

[(1R)-1-[[(2S,3R)-2-[(4-butylbenzoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutoxy]boronic acid (PubChem CID 142779704) has the molecular formula C20H33BN2O6 and a molecular weight of 408.30 g/mol. Its IUPAC name is [(1R)-1-[[(2S,3R)-2-[(4-butylbenzoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutoxy]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2S,3R)-2-[(4-butylbenzoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutoxy]boronic acid
PubChem CID142779704
Molecular FormulaC20H33BN2O6
Molecular Weight408.30 g/mol
Exact Mass408.24
IUPAC Name[(1R)-1-[[(2S,3R)-2-[(4-butylbenzoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutoxy]boronic acid
SMILESCCCCc1ccc(C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)OB(O)O)[C@@H](C)O)cc1
InChIInChI=1S/C20H33BN2O6/c1-5-6-7-15-8-10-16(11-9-15)19(25)23-18(14(4)24)20(26)22-17(12-13(2)3)29-21(27)28/h8-11,13-14,17-18,24,27-28H,5-7,12H2,1-4H3,(H,22,26)(H,23,25)/t14-,17-,18+/m1/s1
InChIKeyYFCYGFAUVOMHFH-OLMNPRSZSA-N
XLogP0.98
TPSA128.12 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.30
LogP ≤ 50.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(1R)-1-[[(2S,3R)-2-[(4-butylbenzoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutoxy]boronic acid with MolForge

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Related Compounds

4-(4-butylphenyl)-N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide
CID 58343538
4-[4-(4-butylphenyl)buta-1,3-diynyl]-N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide
CID 58343429
[(1R)-1-[[(2S)-2-[(4-butylbenzoyl)amino]-4-(phenylmethoxycarbonylamino)butanoyl]amino]-3-methylbutyl]boronic acid
CID 158525934
N-[(3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-(4-methylphenyl)ethyl]benzamide
CID 59417442
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-(5-hydroxypentyl)phenyl]ethynyl]benzamide
CID 58342981
(2R)-2-[[4-(4-butylphenyl)benzoyl]amino]propanoic acid
CID 90161880
hexyl (2S)-2-[(4-butylbenzoyl)amino]propanoate
CID 20837226
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-(5-phenylpentyl)benzamide
CID 58342840
1-(4-butylphenyl)-3-methylbutan-1-one
CID 43160107
ethyl (2R,3R)-2-[(4-butoxybenzoyl)amino]-3-hydroxybutanoate
CID 95635789
N-[(3S,4R)-1-amino-4-hydroxy-2-oxopentan-3-yl]-4-(4-propylphenyl)benzamide
CID 58342560
4-[4-(2-aminoethyl)phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 59698253

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2S,3R)-2-[(4-butylbenzoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutoxy]boronic acid?
The IUPAC name of [(1R)-1-[[(2S,3R)-2-[(4-butylbenzoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutoxy]boronic acid (CID 142779704) is [(1R)-1-[[(2S,3R)-2-[(4-butylbenzoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutoxy]boronic acid.
What is the SMILES notation for [(1R)-1-[[(2S,3R)-2-[(4-butylbenzoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutoxy]boronic acid?
The canonical SMILES for [(1R)-1-[[(2S,3R)-2-[(4-butylbenzoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutoxy]boronic acid is CCCCc1ccc(C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)OB(O)O)[C@@H](C)O)cc1.
What is the InChIKey of [(1R)-1-[[(2S,3R)-2-[(4-butylbenzoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutoxy]boronic acid?
The InChIKey is YFCYGFAUVOMHFH-OLMNPRSZSA-N. The full InChI is InChI=1S/C20H33BN2O6/c1-5-6-7-15-8-10-16(11-9-15)19(25)23-18(14(4)24)20(26)22-17(12-13(2)3)29-21(27)28/h8-11,13-14,17-18,24,27-28H,5-7,12H2,1-4H3,(H,22,26)(H,23,25)/t14-,17-,18+/m1/s1.
What are the key properties of [(1R)-1-[[(2S,3R)-2-[(4-butylbenzoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutoxy]boronic acid?
[(1R)-1-[[(2S,3R)-2-[(4-butylbenzoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutoxy]boronic acid has a molecular weight of 408.30 g/mol, XLogP of 0.98, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2S,3R)-2-[(4-butylbenzoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutoxy]boronic acid is sourced from PubChem (CID 142779704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).