(2S)-2-amino-3-(5-methyl-3-oxo-1,2-oxazol-4-yl)propanoic acid;hydrochloride

C7H11ClN2O4 — CID 172652677

IUPAC(2S)-2-amino-3-(5-methyl-3-oxo-1,2-oxazol-4-yl)propanoic acid;hydrochloride
SMILESCc1o[nH]c(=O)c1C[C@H](N)C(=O)O.Cl
InChIInChI=1S/C7H10N2O4.ClH/c1-3-4(6(10)9-13-3)2-5(8)7(11)12;/h5H,2,8H2,1H3,(H,9,10)(H,11,12);1H/t5-;/m0./s1
InChIKeyCKVBWVWGMKTZAG-JEDNCBNOSA-N
MW222.63 g/mol
LogP-0.35
Rot. Bonds3

About (2S)-2-amino-3-(5-methyl-3-oxo-1,2-oxazol-4-yl)propanoic acid;hydrochloride

(2S)-2-amino-3-(5-methyl-3-oxo-1,2-oxazol-4-yl)propanoic acid;hydrochloride (PubChem CID 172652677) has the molecular formula C7H11ClN2O4 and a molecular weight of 222.63 g/mol. Its IUPAC name is (2S)-2-amino-3-(5-methyl-3-oxo-1,2-oxazol-4-yl)propanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-(5-methyl-3-oxo-1,2-oxazol-4-yl)propanoic acid;hydrochloride
PubChem CID172652677
Molecular FormulaC7H11ClN2O4
Molecular Weight222.63 g/mol
Exact Mass222.04
IUPAC Name(2S)-2-amino-3-(5-methyl-3-oxo-1,2-oxazol-4-yl)propanoic acid;hydrochloride
SMILESCc1o[nH]c(=O)c1C[C@H](N)C(=O)O.Cl
InChIInChI=1S/C7H10N2O4.ClH/c1-3-4(6(10)9-13-3)2-5(8)7(11)12;/h5H,2,8H2,1H3,(H,9,10)(H,11,12);1H/t5-;/m0./s1
InChIKeyCKVBWVWGMKTZAG-JEDNCBNOSA-N
XLogP-0.35
TPSA109.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.63
LogP ≤ 5-0.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(5-methyl-3-oxo-1,2-oxazol-4-yl)propanoic acid;hydrochloride?
The IUPAC name of (2S)-2-amino-3-(5-methyl-3-oxo-1,2-oxazol-4-yl)propanoic acid;hydrochloride (CID 172652677) is (2S)-2-amino-3-(5-methyl-3-oxo-1,2-oxazol-4-yl)propanoic acid;hydrochloride.
What is the SMILES notation for (2S)-2-amino-3-(5-methyl-3-oxo-1,2-oxazol-4-yl)propanoic acid;hydrochloride?
The canonical SMILES for (2S)-2-amino-3-(5-methyl-3-oxo-1,2-oxazol-4-yl)propanoic acid;hydrochloride is Cc1o[nH]c(=O)c1C[C@H](N)C(=O)O.Cl.
What is the InChIKey of (2S)-2-amino-3-(5-methyl-3-oxo-1,2-oxazol-4-yl)propanoic acid;hydrochloride?
The InChIKey is CKVBWVWGMKTZAG-JEDNCBNOSA-N. The full InChI is InChI=1S/C7H10N2O4.ClH/c1-3-4(6(10)9-13-3)2-5(8)7(11)12;/h5H,2,8H2,1H3,(H,9,10)(H,11,12);1H/t5-;/m0./s1.
What are the key properties of (2S)-2-amino-3-(5-methyl-3-oxo-1,2-oxazol-4-yl)propanoic acid;hydrochloride?
(2S)-2-amino-3-(5-methyl-3-oxo-1,2-oxazol-4-yl)propanoic acid;hydrochloride has a molecular weight of 222.63 g/mol, XLogP of -0.35, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(5-methyl-3-oxo-1,2-oxazol-4-yl)propanoic acid;hydrochloride is sourced from PubChem (CID 172652677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).