2-amino-3-(2-oxo-3H-1,3-benzoxazol-5-yl)propanoic acid;hydrochloride

C10H11ClN2O4 — CID 70618768

IUPAC2-amino-3-(2-oxo-3H-1,3-benzoxazol-5-yl)propanoic acid;hydrochloride
SMILESCl.NC(Cc1ccc2oc(=O)[nH]c2c1)C(=O)O
InChIInChI=1S/C10H10N2O4.ClH/c11-6(9(13)14)3-5-1-2-8-7(4-5)12-10(15)16-8;/h1-2,4,6H,3,11H2,(H,12,15)(H,13,14);1H
InChIKeyPBDJGWUEUUVMGK-UHFFFAOYSA-N
MW258.66 g/mol
LogP0.50
Rot. Bonds3

About 2-amino-3-(2-oxo-3H-1,3-benzoxazol-5-yl)propanoic acid;hydrochloride

2-amino-3-(2-oxo-3H-1,3-benzoxazol-5-yl)propanoic acid;hydrochloride (PubChem CID 70618768) has the molecular formula C10H11ClN2O4 and a molecular weight of 258.66 g/mol. Its IUPAC name is 2-amino-3-(2-oxo-3H-1,3-benzoxazol-5-yl)propanoic acid;hydrochloride.

Molecular Properties

Compound Name2-amino-3-(2-oxo-3H-1,3-benzoxazol-5-yl)propanoic acid;hydrochloride
PubChem CID70618768
Molecular FormulaC10H11ClN2O4
Molecular Weight258.66 g/mol
Exact Mass258.04
IUPAC Name2-amino-3-(2-oxo-3H-1,3-benzoxazol-5-yl)propanoic acid;hydrochloride
SMILESCl.NC(Cc1ccc2oc(=O)[nH]c2c1)C(=O)O
InChIInChI=1S/C10H10N2O4.ClH/c11-6(9(13)14)3-5-1-2-8-7(4-5)12-10(15)16-8;/h1-2,4,6H,3,11H2,(H,12,15)(H,13,14);1H
InChIKeyPBDJGWUEUUVMGK-UHFFFAOYSA-N
XLogP0.50
TPSA109.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.66
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

ethane;5-(2-methylpropyl)-3H-1,3-benzoxazol-2-one
CID 143679953
2-amino-4-oxo-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]butanoic acid
CID 115180967
3-oxo-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]butanamide
CID 115176424
2-amino-N'-methyl-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propanehydrazide
CID 116849572
1-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]-3-phenylurea
CID 110775568
N-benzyl-2-(2-oxo-3H-1,3-benzoxazol-5-yl)acetamide
CID 110773952
4-oxo-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)methylamino]butanoic acid
CID 82501414
2-methyl-3-[methyl-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]amino]propanoic acid
CID 115219509
5-(hydrazinylmethyl)-3H-1,3-benzoxazol-2-one
CID 116932358
3-methyl-2-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]butanenitrile
CID 116931741
2-ethyl-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]butanamide
CID 110786713
N-methyl-2-(2-oxo-3H-1,3-benzoxazol-5-yl)-N-phenylacetamide
CID 110774013

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2-oxo-3H-1,3-benzoxazol-5-yl)propanoic acid;hydrochloride?
The IUPAC name of 2-amino-3-(2-oxo-3H-1,3-benzoxazol-5-yl)propanoic acid;hydrochloride (CID 70618768) is 2-amino-3-(2-oxo-3H-1,3-benzoxazol-5-yl)propanoic acid;hydrochloride.
What is the SMILES notation for 2-amino-3-(2-oxo-3H-1,3-benzoxazol-5-yl)propanoic acid;hydrochloride?
The canonical SMILES for 2-amino-3-(2-oxo-3H-1,3-benzoxazol-5-yl)propanoic acid;hydrochloride is Cl.NC(Cc1ccc2oc(=O)[nH]c2c1)C(=O)O.
What is the InChIKey of 2-amino-3-(2-oxo-3H-1,3-benzoxazol-5-yl)propanoic acid;hydrochloride?
The InChIKey is PBDJGWUEUUVMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O4.ClH/c11-6(9(13)14)3-5-1-2-8-7(4-5)12-10(15)16-8;/h1-2,4,6H,3,11H2,(H,12,15)(H,13,14);1H.
What are the key properties of 2-amino-3-(2-oxo-3H-1,3-benzoxazol-5-yl)propanoic acid;hydrochloride?
2-amino-3-(2-oxo-3H-1,3-benzoxazol-5-yl)propanoic acid;hydrochloride has a molecular weight of 258.66 g/mol, XLogP of 0.50, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(2-oxo-3H-1,3-benzoxazol-5-yl)propanoic acid;hydrochloride is sourced from PubChem (CID 70618768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).