2-[(3R)-2-hydroxy-5-methoxycarbonyl-3-[(2-thiophen-2-ylacetyl)amino]-1,5,2-oxazaborepan-7-yl]acetic acid

C14H19BN2O7S — CID 71284085

IUPAC2-[(3R)-2-hydroxy-5-methoxycarbonyl-3-[(2-thiophen-2-ylacetyl)amino]-1,5,2-oxazaborepan-7-yl]acetic acid
SMILESCOC(=O)N1CC(CC(=O)O)OB(O)[C@@H](NC(=O)Cc2cccs2)C1
InChIInChI=1S/C14H19BN2O7S/c1-23-14(21)17-7-9(5-13(19)20)24-15(22)11(8-17)16-12(18)6-10-3-2-4-25-10/h2-4,9,11,22H,5-8H2,1H3,(H,16,18)(H,19,20)/t9?,11-/m0/s1
InChIKeyWQCCCDQFXUTBPC-UMJHXOGRSA-N
MW370.19 g/mol
LogP-0.26
Rot. Bonds5

About 2-[(3R)-2-hydroxy-5-methoxycarbonyl-3-[(2-thiophen-2-ylacetyl)amino]-1,5,2-oxazaborepan-7-yl]acetic acid

2-[(3R)-2-hydroxy-5-methoxycarbonyl-3-[(2-thiophen-2-ylacetyl)amino]-1,5,2-oxazaborepan-7-yl]acetic acid (PubChem CID 71284085) has the molecular formula C14H19BN2O7S and a molecular weight of 370.19 g/mol. Its IUPAC name is 2-[(3R)-2-hydroxy-5-methoxycarbonyl-3-[(2-thiophen-2-ylacetyl)amino]-1,5,2-oxazaborepan-7-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R)-2-hydroxy-5-methoxycarbonyl-3-[(2-thiophen-2-ylacetyl)amino]-1,5,2-oxazaborepan-7-yl]acetic acid
PubChem CID71284085
Molecular FormulaC14H19BN2O7S
Molecular Weight370.19 g/mol
Exact Mass370.10
IUPAC Name2-[(3R)-2-hydroxy-5-methoxycarbonyl-3-[(2-thiophen-2-ylacetyl)amino]-1,5,2-oxazaborepan-7-yl]acetic acid
SMILESCOC(=O)N1CC(CC(=O)O)OB(O)[C@@H](NC(=O)Cc2cccs2)C1
InChIInChI=1S/C14H19BN2O7S/c1-23-14(21)17-7-9(5-13(19)20)24-15(22)11(8-17)16-12(18)6-10-3-2-4-25-10/h2-4,9,11,22H,5-8H2,1H3,(H,16,18)(H,19,20)/t9?,11-/m0/s1
InChIKeyWQCCCDQFXUTBPC-UMJHXOGRSA-N
XLogP-0.26
TPSA125.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.19
LogP ≤ 5-0.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[(3R)-2-hydroxy-5-methoxycarbonyl-3-[(2-thiophen-2-ylacetyl)amino]-1,5,2-oxazaborepan-7-yl]acetic acid?
The IUPAC name of 2-[(3R)-2-hydroxy-5-methoxycarbonyl-3-[(2-thiophen-2-ylacetyl)amino]-1,5,2-oxazaborepan-7-yl]acetic acid (CID 71284085) is 2-[(3R)-2-hydroxy-5-methoxycarbonyl-3-[(2-thiophen-2-ylacetyl)amino]-1,5,2-oxazaborepan-7-yl]acetic acid.
What is the SMILES notation for 2-[(3R)-2-hydroxy-5-methoxycarbonyl-3-[(2-thiophen-2-ylacetyl)amino]-1,5,2-oxazaborepan-7-yl]acetic acid?
The canonical SMILES for 2-[(3R)-2-hydroxy-5-methoxycarbonyl-3-[(2-thiophen-2-ylacetyl)amino]-1,5,2-oxazaborepan-7-yl]acetic acid is COC(=O)N1CC(CC(=O)O)OB(O)[C@@H](NC(=O)Cc2cccs2)C1.
What is the InChIKey of 2-[(3R)-2-hydroxy-5-methoxycarbonyl-3-[(2-thiophen-2-ylacetyl)amino]-1,5,2-oxazaborepan-7-yl]acetic acid?
The InChIKey is WQCCCDQFXUTBPC-UMJHXOGRSA-N. The full InChI is InChI=1S/C14H19BN2O7S/c1-23-14(21)17-7-9(5-13(19)20)24-15(22)11(8-17)16-12(18)6-10-3-2-4-25-10/h2-4,9,11,22H,5-8H2,1H3,(H,16,18)(H,19,20)/t9?,11-/m0/s1.
What are the key properties of 2-[(3R)-2-hydroxy-5-methoxycarbonyl-3-[(2-thiophen-2-ylacetyl)amino]-1,5,2-oxazaborepan-7-yl]acetic acid?
2-[(3R)-2-hydroxy-5-methoxycarbonyl-3-[(2-thiophen-2-ylacetyl)amino]-1,5,2-oxazaborepan-7-yl]acetic acid has a molecular weight of 370.19 g/mol, XLogP of -0.26, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-2-hydroxy-5-methoxycarbonyl-3-[(2-thiophen-2-ylacetyl)amino]-1,5,2-oxazaborepan-7-yl]acetic acid is sourced from PubChem (CID 71284085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).