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

C7H12N2O5 — CID 53393722

IUPAC2-amino-3-(5-methyl-3-oxo-1,2-oxazol-4-yl)propanoic acid;hydrate
SMILESCc1o[nH]c(=O)c1CC(N)C(=O)O.O
InChIInChI=1S/C7H10N2O4.H2O/c1-3-4(6(10)9-13-3)2-5(8)7(11)12;/h5H,2,8H2,1H3,(H,9,10)(H,11,12);1H2
InChIKeyHFISYNCCKQHIAM-UHFFFAOYSA-N
MW204.18 g/mol
LogP-1.59
Rot. Bonds3

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

2-amino-3-(5-methyl-3-oxo-1,2-oxazol-4-yl)propanoic acid;hydrate (PubChem CID 53393722) has the molecular formula C7H12N2O5 and a molecular weight of 204.18 g/mol. Its IUPAC name is 2-amino-3-(5-methyl-3-oxo-1,2-oxazol-4-yl)propanoic acid;hydrate.

Molecular Properties

Compound Name2-amino-3-(5-methyl-3-oxo-1,2-oxazol-4-yl)propanoic acid;hydrate
PubChem CID53393722
Molecular FormulaC7H12N2O5
Molecular Weight204.18 g/mol
Exact Mass204.07
IUPAC Name2-amino-3-(5-methyl-3-oxo-1,2-oxazol-4-yl)propanoic acid;hydrate
SMILESCc1o[nH]c(=O)c1CC(N)C(=O)O.O
InChIInChI=1S/C7H10N2O4.H2O/c1-3-4(6(10)9-13-3)2-5(8)7(11)12;/h5H,2,8H2,1H3,(H,9,10)(H,11,12);1H2
InChIKeyHFISYNCCKQHIAM-UHFFFAOYSA-N
XLogP-1.59
TPSA140.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 5-1.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-3-(5-methyl-3-oxo-1,2-oxazol-4-yl)propanoic acid;hydrochloride
CID 172652677
(2R)-2-amino-3-(4-butyl-3-oxo-1,2-oxazol-5-yl)propanoic acid
CID 10036720
2-amino-3-(5-butyl-3-oxo-1,2-oxazol-4-yl)propanoic acid
CID 10489524
2-amino-3-[3-oxo-5-(1-propyltetrazol-5-yl)-1,2-oxazol-4-yl]propanoic acid
CID 11460225
[(1S)-1-carboxy-3-(5-methyl-3-oxo-1,2-oxazol-4-yl)propyl]azanium bromide
CID 10636513
2-amino-3-[5-methyl-2-[(5-methyl-3-oxo-1,2-oxazol-4-yl)methyl]-3-oxo-1,2-oxazolidin-4-yl]propanoic acid
CID 57347808
(2S)-2-amino-3-(3-oxo-4-phenyl-1,2-oxazol-5-yl)propanoic acid
CID 10332242
2-amino-3-(2-methyl-5,6-dihydro-4H-cyclopenta[b]furan-3-yl)propanoic acid
CID 84780585
(2S)-2-amino-3-[3-(carboxymethoxy)-5-methyl-1,2-oxazol-4-yl]propanoic acid
CID 7020311
2-amino-3-(2,3,6-trimethylphenyl)propanoic acid
CID 122505443
(2R)-2-amino-3-(2,6-dimethylphenyl)propanoic acid;hydrochloride
CID 154728811
2-amino-3-(5-bromo-2-methylfuran-3-yl)propanoic acid
CID 82665105

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(5-methyl-3-oxo-1,2-oxazol-4-yl)propanoic acid;hydrate?
The IUPAC name of 2-amino-3-(5-methyl-3-oxo-1,2-oxazol-4-yl)propanoic acid;hydrate (CID 53393722) is 2-amino-3-(5-methyl-3-oxo-1,2-oxazol-4-yl)propanoic acid;hydrate.
What is the SMILES notation for 2-amino-3-(5-methyl-3-oxo-1,2-oxazol-4-yl)propanoic acid;hydrate?
The canonical SMILES for 2-amino-3-(5-methyl-3-oxo-1,2-oxazol-4-yl)propanoic acid;hydrate is Cc1o[nH]c(=O)c1CC(N)C(=O)O.O.
What is the InChIKey of 2-amino-3-(5-methyl-3-oxo-1,2-oxazol-4-yl)propanoic acid;hydrate?
The InChIKey is HFISYNCCKQHIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O4.H2O/c1-3-4(6(10)9-13-3)2-5(8)7(11)12;/h5H,2,8H2,1H3,(H,9,10)(H,11,12);1H2.
What are the key properties of 2-amino-3-(5-methyl-3-oxo-1,2-oxazol-4-yl)propanoic acid;hydrate?
2-amino-3-(5-methyl-3-oxo-1,2-oxazol-4-yl)propanoic acid;hydrate has a molecular weight of 204.18 g/mol, XLogP of -1.59, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(5-methyl-3-oxo-1,2-oxazol-4-yl)propanoic acid;hydrate is sourced from PubChem (CID 53393722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).