1-chloro-2-methoxyethane;(2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoic acid;methane;2-methoxyethyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate

C35H53B2ClN2O12 — CID 158399599

IUPAC1-chloro-2-methoxyethane;(2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoic acid;methane;2-methoxyethyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate
SMILESC.COCCCl.COCCOC(=O)[C@@H](NC(=O)c1ccc2c(c1C)B(O)OC2)C(C)C.Cc1c(C(=O)N[C@H](C(=O)O)C(C)C)ccc2c1B(O)OC2
InChIInChI=1S/C17H24BNO6.C14H18BNO5.C3H7ClO.CH4/c1-10(2)15(17(21)24-8-7-23-4)19-16(20)13-6-5-12-9-25-18(22)14(12)11(13)3;1-7(2)12(14(18)19)16-13(17)10-5-4-9-6-21-15(20)11(9)8(10)3;1-5-3-2-4;/h5-6,10,15,22H,7-9H2,1-4H3,(H,19,20);4-5,7,12,20H,6H2,1-3H3,(H,16,17)(H,18,19);2-3H2,1H3;1H4/t15-;12-;;/m00../s1
InChIKeyGXYCVQSNIOHBAR-BOUZZAOZSA-N
MW750.89 g/mol
LogP1.72
Rot. Bonds13

About 1-chloro-2-methoxyethane;(2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoic acid;methane;2-methoxyethyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate

1-chloro-2-methoxyethane;(2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoic acid;methane;2-methoxyethyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate (PubChem CID 158399599) has the molecular formula C35H53B2ClN2O12 and a molecular weight of 750.89 g/mol. Its IUPAC name is 1-chloro-2-methoxyethane;(2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoic acid;methane;2-methoxyethyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name1-chloro-2-methoxyethane;(2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoic acid;methane;2-methoxyethyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate
PubChem CID158399599
Molecular FormulaC35H53B2ClN2O12
Molecular Weight750.89 g/mol
Exact Mass750.35
IUPAC Name1-chloro-2-methoxyethane;(2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoic acid;methane;2-methoxyethyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate
SMILESC.COCCCl.COCCOC(=O)[C@@H](NC(=O)c1ccc2c(c1C)B(O)OC2)C(C)C.Cc1c(C(=O)N[C@H](C(=O)O)C(C)C)ccc2c1B(O)OC2
InChIInChI=1S/C17H24BNO6.C14H18BNO5.C3H7ClO.CH4/c1-10(2)15(17(21)24-8-7-23-4)19-16(20)13-6-5-12-9-25-18(22)14(12)11(13)3;1-7(2)12(14(18)19)16-13(17)10-5-4-9-6-21-15(20)11(9)8(10)3;1-5-3-2-4;/h5-6,10,15,22H,7-9H2,1-4H3,(H,19,20);4-5,7,12,20H,6H2,1-3H3,(H,16,17)(H,18,19);2-3H2,1H3;1H4/t15-;12-;;/m00../s1
InChIKeyGXYCVQSNIOHBAR-BOUZZAOZSA-N
XLogP1.72
TPSA199.18 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.89
LogP ≤ 51.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-methoxyethane;(2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoic acid;methane;2-methoxyethyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate?
The IUPAC name of 1-chloro-2-methoxyethane;(2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoic acid;methane;2-methoxyethyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate (CID 158399599) is 1-chloro-2-methoxyethane;(2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoic acid;methane;2-methoxyethyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate.
What is the SMILES notation for 1-chloro-2-methoxyethane;(2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoic acid;methane;2-methoxyethyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate?
The canonical SMILES for 1-chloro-2-methoxyethane;(2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoic acid;methane;2-methoxyethyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate is C.COCCCl.COCCOC(=O)[C@@H](NC(=O)c1ccc2c(c1C)B(O)OC2)C(C)C.Cc1c(C(=O)N[C@H](C(=O)O)C(C)C)ccc2c1B(O)OC2.
What is the InChIKey of 1-chloro-2-methoxyethane;(2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoic acid;methane;2-methoxyethyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate?
The InChIKey is GXYCVQSNIOHBAR-BOUZZAOZSA-N. The full InChI is InChI=1S/C17H24BNO6.C14H18BNO5.C3H7ClO.CH4/c1-10(2)15(17(21)24-8-7-23-4)19-16(20)13-6-5-12-9-25-18(22)14(12)11(13)3;1-7(2)12(14(18)19)16-13(17)10-5-4-9-6-21-15(20)11(9)8(10)3;1-5-3-2-4;/h5-6,10,15,22H,7-9H2,1-4H3,(H,19,20);4-5,7,12,20H,6H2,1-3H3,(H,16,17)(H,18,19);2-3H2,1H3;1H4/t15-;12-;;/m00../s1.
What are the key properties of 1-chloro-2-methoxyethane;(2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoic acid;methane;2-methoxyethyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate?
1-chloro-2-methoxyethane;(2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoic acid;methane;2-methoxyethyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate has a molecular weight of 750.89 g/mol, XLogP of 1.72, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-methoxyethane;(2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoic acid;methane;2-methoxyethyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate is sourced from PubChem (CID 158399599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).