[1-[[2-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]-4-morpholin-4-yl-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid

C19H31BN4O7 — CID 174051481

IUPAC[1-[[2-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]-4-morpholin-4-yl-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid
SMILESCc1nc(C)c(C(=O)NC(CC(=O)N2CCOCC2)C(=O)NC(CC(C)C)B(O)O)o1
InChIInChI=1S/C19H31BN4O7/c1-11(2)9-15(20(28)29)23-18(26)14(10-16(25)24-5-7-30-8-6-24)22-19(27)17-12(3)21-13(4)31-17/h11,14-15,28-29H,5-10H2,1-4H3,(H,22,27)(H,23,26)
InChIKeyQRDCWUXUSGLJHF-UHFFFAOYSA-N
MW438.29 g/mol
LogP-0.82
Rot. Bonds9

About [1-[[2-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]-4-morpholin-4-yl-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid

[1-[[2-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]-4-morpholin-4-yl-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid (PubChem CID 174051481) has the molecular formula C19H31BN4O7 and a molecular weight of 438.29 g/mol. Its IUPAC name is [1-[[2-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]-4-morpholin-4-yl-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

Compound Name[1-[[2-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]-4-morpholin-4-yl-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid
PubChem CID174051481
Molecular FormulaC19H31BN4O7
Molecular Weight438.29 g/mol
Exact Mass438.23
IUPAC Name[1-[[2-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]-4-morpholin-4-yl-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid
SMILESCc1nc(C)c(C(=O)NC(CC(=O)N2CCOCC2)C(=O)NC(CC(C)C)B(O)O)o1
InChIInChI=1S/C19H31BN4O7/c1-11(2)9-15(20(28)29)23-18(26)14(10-16(25)24-5-7-30-8-6-24)22-19(27)17-12(3)21-13(4)31-17/h11,14-15,28-29H,5-10H2,1-4H3,(H,22,27)(H,23,26)
InChIKeyQRDCWUXUSGLJHF-UHFFFAOYSA-N
XLogP-0.82
TPSA154.23 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.29
LogP ≤ 5-0.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2,4-dimethyl-N-[1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-4-morpholin-4-yl-1,4-dioxobutan-2-yl]-1,3-oxazole-5-carboxamide
CID 174051999
[(1R)-1-[[(2R)-2-(methylcarbamoylamino)-4-morpholin-4-yl-4-oxobutanoyl]amino]-4-phenylbutyl]boronic acid
CID 168919882
N-(1-chloro-4-methylpentan-2-yl)-2,4-dimethyl-1,3-oxazole-5-carboxamide
CID 114300930
(2R)-2-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]hexanedioic acid
CID 107831662
(2R)-4-methyl-2-(2-morpholin-4-yl-2-oxoethyl)pentanoic acid
CID 54200282
[[(2R)-4-morpholin-4-yl-4-oxo-2-(pyrazine-2-carbonylamino)butanoyl]amino]methylboronic acid
CID 168919748
N-(1-chloropropan-2-yl)-2,4-dimethyl-1,3-oxazole-5-carboxamide
CID 114299594
formaldehyde;3-methyl-1-morpholin-4-ylbutan-1-one
CID 143869951
2-methyl-N-[(2R)-4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]benzamide
CID 2712218
(2S)-3-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]-2-hydroxypropanoic acid
CID 107833856
[(2S)-4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]carbamic acid
CID 175945134
N-(5-chloropentan-2-yl)-2,4-dimethyl-1,3-oxazole-5-carboxamide
CID 114305863

Frequently Asked Questions

What is the IUPAC name of [1-[[2-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]-4-morpholin-4-yl-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid?
The IUPAC name of [1-[[2-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]-4-morpholin-4-yl-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid (CID 174051481) is [1-[[2-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]-4-morpholin-4-yl-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [1-[[2-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]-4-morpholin-4-yl-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [1-[[2-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]-4-morpholin-4-yl-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid is Cc1nc(C)c(C(=O)NC(CC(=O)N2CCOCC2)C(=O)NC(CC(C)C)B(O)O)o1.
What is the InChIKey of [1-[[2-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]-4-morpholin-4-yl-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid?
The InChIKey is QRDCWUXUSGLJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31BN4O7/c1-11(2)9-15(20(28)29)23-18(26)14(10-16(25)24-5-7-30-8-6-24)22-19(27)17-12(3)21-13(4)31-17/h11,14-15,28-29H,5-10H2,1-4H3,(H,22,27)(H,23,26).
What are the key properties of [1-[[2-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]-4-morpholin-4-yl-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid?
[1-[[2-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]-4-morpholin-4-yl-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 438.29 g/mol, XLogP of -0.82, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[2-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]-4-morpholin-4-yl-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 174051481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).