[(1R)-1-[[(2S)-6-amino-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid

C21H31BN4O5S — CID 74765752

IUPAC[(1R)-1-[[(2S)-6-amino-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid
SMILESCSCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)c1c(-c2ccccc2)noc1C)B(O)O
InChIInChI=1S/C21H31BN4O5S/c1-14-18(19(26-31-14)15-8-4-3-5-9-15)21(28)24-16(10-6-7-12-23)20(27)25-17(22(29)30)11-13-32-2/h3-5,8-9,16-17,29-30H,6-7,10-13,23H2,1-2H3,(H,24,28)(H,25,27)/t16-,17-/m0/s1
InChIKeyOISPTKWKZMAKIJ-IRXDYDNUSA-N
MW462.38 g/mol
LogP1.13
Rot. Bonds13

About [(1R)-1-[[(2S)-6-amino-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid

[(1R)-1-[[(2S)-6-amino-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid (PubChem CID 74765752) has the molecular formula C21H31BN4O5S and a molecular weight of 462.38 g/mol. Its IUPAC name is [(1R)-1-[[(2S)-6-amino-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2S)-6-amino-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid
PubChem CID74765752
Molecular FormulaC21H31BN4O5S
Molecular Weight462.38 g/mol
Exact Mass462.21
IUPAC Name[(1R)-1-[[(2S)-6-amino-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid
SMILESCSCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)c1c(-c2ccccc2)noc1C)B(O)O
InChIInChI=1S/C21H31BN4O5S/c1-14-18(19(26-31-14)15-8-4-3-5-9-15)21(28)24-16(10-6-7-12-23)20(27)25-17(22(29)30)11-13-32-2/h3-5,8-9,16-17,29-30H,6-7,10-13,23H2,1-2H3,(H,24,28)(H,25,27)/t16-,17-/m0/s1
InChIKeyOISPTKWKZMAKIJ-IRXDYDNUSA-N
XLogP1.13
TPSA150.71 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.38
LogP ≤ 51.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

[(1R)-1-[[(2S)-6-amino-2-benzamidohexanoyl]amino]-3-methylsulfanylpropyl]boronic acid
CID 74765812
[(1R)-1-[[(2S)-6-amino-2-[[2-(2-chlorophenyl)acetyl]amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid
CID 74765791
[(1R)-1-[[(2S)-6-amino-2-[(2-pyridin-2-ylacetyl)amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid
CID 74765801
[(1R)-1-[[(2S)-6-amino-2-[[2-(4-fluorophenyl)acetyl]amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid
CID 74765834
[(1R)-1-[[(2S)-6-amino-2-[(2-phenanthren-9-ylacetyl)amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid
CID 74765746
5-methyl-3-phenyl-N-(4-phenylbutan-2-yl)-1,2-oxazole-4-carboxamide
CID 2915253
N-[(2R)-6-amino-1-(hydroxyamino)-1-oxohexan-2-yl]benzamide
CID 20646768
5-methyl-3-phenyl-N-[(1R)-1-thiophen-2-ylethyl]-1,2-oxazole-4-carboxamide
CID 40819505
N-[2-(2-hydroxyethyl)-4-methylpentyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 111662479
6-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid
CID 18750538
2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18237211
2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18237967

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2S)-6-amino-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid?
The IUPAC name of [(1R)-1-[[(2S)-6-amino-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid (CID 74765752) is [(1R)-1-[[(2S)-6-amino-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(2S)-6-amino-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(2S)-6-amino-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid is CSCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)c1c(-c2ccccc2)noc1C)B(O)O.
What is the InChIKey of [(1R)-1-[[(2S)-6-amino-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid?
The InChIKey is OISPTKWKZMAKIJ-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H31BN4O5S/c1-14-18(19(26-31-14)15-8-4-3-5-9-15)21(28)24-16(10-6-7-12-23)20(27)25-17(22(29)30)11-13-32-2/h3-5,8-9,16-17,29-30H,6-7,10-13,23H2,1-2H3,(H,24,28)(H,25,27)/t16-,17-/m0/s1.
What are the key properties of [(1R)-1-[[(2S)-6-amino-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid?
[(1R)-1-[[(2S)-6-amino-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid has a molecular weight of 462.38 g/mol, XLogP of 1.13, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2S)-6-amino-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid is sourced from PubChem (CID 74765752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).