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

C19H23BN4O5 — CID 145400236

IUPAC(2-aminopyrimidin-4-yl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate
SMILESCc1c(C(=O)N[C@H](C(=O)OCc2ccnc(N)n2)C(C)C)ccc2c1B(O)OC2
InChIInChI=1S/C19H23BN4O5/c1-10(2)16(18(26)28-9-13-6-7-22-19(21)23-13)24-17(25)14-5-4-12-8-29-20(27)15(12)11(14)3/h4-7,10,16,27H,8-9H2,1-3H3,(H,24,25)(H2,21,22,23)/t16-/m0/s1
InChIKeyKILPYCPDAYJKMY-INIZCTEOSA-N
MW398.23 g/mol
LogP0.08
Rot. Bonds6

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

(2-aminopyrimidin-4-yl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate (PubChem CID 145400236) has the molecular formula C19H23BN4O5 and a molecular weight of 398.23 g/mol. Its IUPAC name is (2-aminopyrimidin-4-yl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name(2-aminopyrimidin-4-yl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate
PubChem CID145400236
Molecular FormulaC19H23BN4O5
Molecular Weight398.23 g/mol
Exact Mass398.18
IUPAC Name(2-aminopyrimidin-4-yl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate
SMILESCc1c(C(=O)N[C@H](C(=O)OCc2ccnc(N)n2)C(C)C)ccc2c1B(O)OC2
InChIInChI=1S/C19H23BN4O5/c1-10(2)16(18(26)28-9-13-6-7-22-19(21)23-13)24-17(25)14-5-4-12-8-29-20(27)15(12)11(14)3/h4-7,10,16,27H,8-9H2,1-3H3,(H,24,25)(H2,21,22,23)/t16-/m0/s1
InChIKeyKILPYCPDAYJKMY-INIZCTEOSA-N
XLogP0.08
TPSA136.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.23
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-aminopyrimidin-4-yl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate?
The IUPAC name of (2-aminopyrimidin-4-yl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate (CID 145400236) is (2-aminopyrimidin-4-yl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate.
What is the SMILES notation for (2-aminopyrimidin-4-yl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate?
The canonical SMILES for (2-aminopyrimidin-4-yl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate is Cc1c(C(=O)N[C@H](C(=O)OCc2ccnc(N)n2)C(C)C)ccc2c1B(O)OC2.
What is the InChIKey of (2-aminopyrimidin-4-yl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate?
The InChIKey is KILPYCPDAYJKMY-INIZCTEOSA-N. The full InChI is InChI=1S/C19H23BN4O5/c1-10(2)16(18(26)28-9-13-6-7-22-19(21)23-13)24-17(25)14-5-4-12-8-29-20(27)15(12)11(14)3/h4-7,10,16,27H,8-9H2,1-3H3,(H,24,25)(H2,21,22,23)/t16-/m0/s1.
What are the key properties of (2-aminopyrimidin-4-yl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate?
(2-aminopyrimidin-4-yl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate has a molecular weight of 398.23 g/mol, XLogP of 0.08, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-aminopyrimidin-4-yl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate is sourced from PubChem (CID 145400236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).