3-morpholin-4-ylpropyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate

C21H31BN2O6 — CID 145400085

IUPAC3-morpholin-4-ylpropyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate
SMILESCc1c(C(=O)N[C@H](C(=O)OCCCN2CCOCC2)C(C)C)ccc2c1B(O)OC2
InChIInChI=1S/C21H31BN2O6/c1-14(2)19(21(26)29-10-4-7-24-8-11-28-12-9-24)23-20(25)17-6-5-16-13-30-22(27)18(16)15(17)3/h5-6,14,19,27H,4,7-13H2,1-3H3,(H,23,25)/t19-/m0/s1
InChIKeyGESBDAPUAIMGTR-IBGZPJMESA-N
MW418.30 g/mol
LogP0.23
Rot. Bonds8

About 3-morpholin-4-ylpropyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate

3-morpholin-4-ylpropyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate (PubChem CID 145400085) has the molecular formula C21H31BN2O6 and a molecular weight of 418.30 g/mol. Its IUPAC name is 3-morpholin-4-ylpropyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name3-morpholin-4-ylpropyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate
PubChem CID145400085
Molecular FormulaC21H31BN2O6
Molecular Weight418.30 g/mol
Exact Mass418.23
IUPAC Name3-morpholin-4-ylpropyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate
SMILESCc1c(C(=O)N[C@H](C(=O)OCCCN2CCOCC2)C(C)C)ccc2c1B(O)OC2
InChIInChI=1S/C21H31BN2O6/c1-14(2)19(21(26)29-10-4-7-24-8-11-28-12-9-24)23-20(25)17-6-5-16-13-30-22(27)18(16)15(17)3/h5-6,14,19,27H,4,7-13H2,1-3H3,(H,23,25)/t19-/m0/s1
InChIKeyGESBDAPUAIMGTR-IBGZPJMESA-N
XLogP0.23
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.30
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-morpholin-4-ylethoxy)phenyl]methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate
CID 145400381
(1-methylpiperidin-4-yl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate
CID 145400105
(6-morpholin-4-yl-2-pyridinyl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate
CID 145400382
[3-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate
CID 145400138
(4-methylsulfonylphenyl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate
CID 145400314
(4-ethylsulfonylphenyl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate
CID 153313280
ethane;3-morpholin-4-ylpropyl 2-methylpropanoate
CID 172564142
(4,4-difluorocyclohexyl)methyl (2S)-3-hydroxy-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate
CID 145400130
(3,4,5-trifluorophenyl)methyl (2S)-3-hydroxy-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate
CID 145400131
ethane;2-morpholin-4-ylethyl 2-methylpropanoate
CID 156731056
N-(3-morpholin-4-ylpropyl)-2-propan-2-ylbenzamide
CID 143519809
4-fluoro-2-methyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 115745095

Frequently Asked Questions

What is the IUPAC name of 3-morpholin-4-ylpropyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate?
The IUPAC name of 3-morpholin-4-ylpropyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate (CID 145400085) is 3-morpholin-4-ylpropyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate.
What is the SMILES notation for 3-morpholin-4-ylpropyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate?
The canonical SMILES for 3-morpholin-4-ylpropyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate is Cc1c(C(=O)N[C@H](C(=O)OCCCN2CCOCC2)C(C)C)ccc2c1B(O)OC2.
What is the InChIKey of 3-morpholin-4-ylpropyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate?
The InChIKey is GESBDAPUAIMGTR-IBGZPJMESA-N. The full InChI is InChI=1S/C21H31BN2O6/c1-14(2)19(21(26)29-10-4-7-24-8-11-28-12-9-24)23-20(25)17-6-5-16-13-30-22(27)18(16)15(17)3/h5-6,14,19,27H,4,7-13H2,1-3H3,(H,23,25)/t19-/m0/s1.
What are the key properties of 3-morpholin-4-ylpropyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate?
3-morpholin-4-ylpropyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate has a molecular weight of 418.30 g/mol, XLogP of 0.23, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-morpholin-4-ylpropyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate is sourced from PubChem (CID 145400085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).