4-ethyl-2-[(2R)-5-[(2-methyl-3-phosphanylpropanoyl)amino]-4-oxohexan-2-yl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid

C16H27BNO7P — CID 159761670

IUPAC4-ethyl-2-[(2R)-5-[(2-methyl-3-phosphanylpropanoyl)amino]-4-oxohexan-2-yl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid
SMILESCCC1(C(=O)O)CC(=O)OB([C@H](C)CC(=O)C(C)NC(=O)C(C)CP)O1
InChIInChI=1S/C16H27BNO7P/c1-5-16(15(22)23)7-13(20)24-17(25-16)10(3)6-12(19)11(4)18-14(21)9(2)8-26/h9-11H,5-8,26H2,1-4H3,(H,18,21)(H,22,23)/t9?,10-,11?,16?/m1/s1
InChIKeyZHNLQJFVEXOVIK-DQZPJKIRSA-N
MW387.18 g/mol
LogP1.04
Rot. Bonds9

About 4-ethyl-2-[(2R)-5-[(2-methyl-3-phosphanylpropanoyl)amino]-4-oxohexan-2-yl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid

4-ethyl-2-[(2R)-5-[(2-methyl-3-phosphanylpropanoyl)amino]-4-oxohexan-2-yl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid (PubChem CID 159761670) has the molecular formula C16H27BNO7P and a molecular weight of 387.18 g/mol. Its IUPAC name is 4-ethyl-2-[(2R)-5-[(2-methyl-3-phosphanylpropanoyl)amino]-4-oxohexan-2-yl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-2-[(2R)-5-[(2-methyl-3-phosphanylpropanoyl)amino]-4-oxohexan-2-yl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid
PubChem CID159761670
Molecular FormulaC16H27BNO7P
Molecular Weight387.18 g/mol
Exact Mass387.16
IUPAC Name4-ethyl-2-[(2R)-5-[(2-methyl-3-phosphanylpropanoyl)amino]-4-oxohexan-2-yl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid
SMILESCCC1(C(=O)O)CC(=O)OB([C@H](C)CC(=O)C(C)NC(=O)C(C)CP)O1
InChIInChI=1S/C16H27BNO7P/c1-5-16(15(22)23)7-13(20)24-17(25-16)10(3)6-12(19)11(4)18-14(21)9(2)8-26/h9-11H,5-8,26H2,1-4H3,(H,18,21)(H,22,23)/t9?,10-,11?,16?/m1/s1
InChIKeyZHNLQJFVEXOVIK-DQZPJKIRSA-N
XLogP1.04
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.18
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[(2R)-5-[(2-methyl-3-phosphanylpropanoyl)amino]-4-oxohexan-2-yl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid?
The IUPAC name of 4-ethyl-2-[(2R)-5-[(2-methyl-3-phosphanylpropanoyl)amino]-4-oxohexan-2-yl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid (CID 159761670) is 4-ethyl-2-[(2R)-5-[(2-methyl-3-phosphanylpropanoyl)amino]-4-oxohexan-2-yl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid.
What is the SMILES notation for 4-ethyl-2-[(2R)-5-[(2-methyl-3-phosphanylpropanoyl)amino]-4-oxohexan-2-yl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid?
The canonical SMILES for 4-ethyl-2-[(2R)-5-[(2-methyl-3-phosphanylpropanoyl)amino]-4-oxohexan-2-yl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid is CCC1(C(=O)O)CC(=O)OB([C@H](C)CC(=O)C(C)NC(=O)C(C)CP)O1.
What is the InChIKey of 4-ethyl-2-[(2R)-5-[(2-methyl-3-phosphanylpropanoyl)amino]-4-oxohexan-2-yl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid?
The InChIKey is ZHNLQJFVEXOVIK-DQZPJKIRSA-N. The full InChI is InChI=1S/C16H27BNO7P/c1-5-16(15(22)23)7-13(20)24-17(25-16)10(3)6-12(19)11(4)18-14(21)9(2)8-26/h9-11H,5-8,26H2,1-4H3,(H,18,21)(H,22,23)/t9?,10-,11?,16?/m1/s1.
What are the key properties of 4-ethyl-2-[(2R)-5-[(2-methyl-3-phosphanylpropanoyl)amino]-4-oxohexan-2-yl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid?
4-ethyl-2-[(2R)-5-[(2-methyl-3-phosphanylpropanoyl)amino]-4-oxohexan-2-yl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid has a molecular weight of 387.18 g/mol, XLogP of 1.04, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[(2R)-5-[(2-methyl-3-phosphanylpropanoyl)amino]-4-oxohexan-2-yl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid is sourced from PubChem (CID 159761670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).