4-[(2S)-2-amino-2-carboxyethyl]-2-ethyl-3-oxo-1,2-oxazole-5-carboxylic acid

C9H12N2O6 — CID 70009205

IUPAC4-[(2S)-2-amino-2-carboxyethyl]-2-ethyl-3-oxo-1,2-oxazole-5-carboxylic acid
SMILESCCn1oc(C(=O)O)c(C[C@H](N)C(=O)O)c1=O
InChIInChI=1S/C9H12N2O6/c1-2-11-7(12)4(3-5(10)8(13)14)6(17-11)9(15)16/h5H,2-3,10H2,1H3,(H,13,14)(H,15,16)/t5-/m0/s1
InChIKeyNYEGDLKGXPDMKY-YFKPBYRVSA-N
MW244.20 g/mol
LogP-0.89
Rot. Bonds5

About 4-[(2S)-2-amino-2-carboxyethyl]-2-ethyl-3-oxo-1,2-oxazole-5-carboxylic acid

4-[(2S)-2-amino-2-carboxyethyl]-2-ethyl-3-oxo-1,2-oxazole-5-carboxylic acid (PubChem CID 70009205) has the molecular formula C9H12N2O6 and a molecular weight of 244.20 g/mol. Its IUPAC name is 4-[(2S)-2-amino-2-carboxyethyl]-2-ethyl-3-oxo-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[(2S)-2-amino-2-carboxyethyl]-2-ethyl-3-oxo-1,2-oxazole-5-carboxylic acid
PubChem CID70009205
Molecular FormulaC9H12N2O6
Molecular Weight244.20 g/mol
Exact Mass244.07
IUPAC Name4-[(2S)-2-amino-2-carboxyethyl]-2-ethyl-3-oxo-1,2-oxazole-5-carboxylic acid
SMILESCCn1oc(C(=O)O)c(C[C@H](N)C(=O)O)c1=O
InChIInChI=1S/C9H12N2O6/c1-2-11-7(12)4(3-5(10)8(13)14)6(17-11)9(15)16/h5H,2-3,10H2,1H3,(H,13,14)(H,15,16)/t5-/m0/s1
InChIKeyNYEGDLKGXPDMKY-YFKPBYRVSA-N
XLogP-0.89
TPSA135.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.20
LogP ≤ 5-0.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-amino-2-carboxyethyl)-7-chloro-1-benzofuran-2-carboxylic acid
CID 15324757
2-amino-3-(2-methyl-5,6-dihydro-4H-cyclopenta[b]furan-3-yl)propanoic acid
CID 84780585
2-amino-3-(1-methyldiazirin-3-yl)propanoic acid
CID 134364923
2-amino-3-(2,3,6-trimethylphenyl)propanoic acid
CID 122505443
(2S)-2-amino-3-(5-methyl-3-oxo-1,2-oxazol-4-yl)propanoic acid;hydrochloride
CID 172652677
2-amino-3-(5-methyl-3-oxo-1,2-oxazol-4-yl)propanoic acid;hydrate
CID 53393722
(2R)-2-amino-3-(2,3,4,5,6-pentafluorophenyl)propanoic acid
CID 6992999
4-[(2S)-2-amino-2-carboxyethyl]-3-pent-2-enoxy-1,2-oxazole-5-carboxylic acid
CID 70229444
4-[(2S)-2-amino-2-carboxyethyl]-3,5-dimethylbenzoic acid;hydrochloride
CID 141482509
2-amino-3-(5-butyl-3-oxo-1,2-oxazol-4-yl)propanoic acid
CID 10489524
4-(2-amino-2-carboxyethyl)-3-(3-methylbut-2-enoxy)-1,2-oxazole-5-carboxylic acid
CID 70010746
(2R)-2-amino-3-(2,6-dimethylphenyl)propanoic acid;hydrochloride
CID 154728811

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-amino-2-carboxyethyl]-2-ethyl-3-oxo-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 4-[(2S)-2-amino-2-carboxyethyl]-2-ethyl-3-oxo-1,2-oxazole-5-carboxylic acid (CID 70009205) is 4-[(2S)-2-amino-2-carboxyethyl]-2-ethyl-3-oxo-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 4-[(2S)-2-amino-2-carboxyethyl]-2-ethyl-3-oxo-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 4-[(2S)-2-amino-2-carboxyethyl]-2-ethyl-3-oxo-1,2-oxazole-5-carboxylic acid is CCn1oc(C(=O)O)c(C[C@H](N)C(=O)O)c1=O.
What is the InChIKey of 4-[(2S)-2-amino-2-carboxyethyl]-2-ethyl-3-oxo-1,2-oxazole-5-carboxylic acid?
The InChIKey is NYEGDLKGXPDMKY-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H12N2O6/c1-2-11-7(12)4(3-5(10)8(13)14)6(17-11)9(15)16/h5H,2-3,10H2,1H3,(H,13,14)(H,15,16)/t5-/m0/s1.
What are the key properties of 4-[(2S)-2-amino-2-carboxyethyl]-2-ethyl-3-oxo-1,2-oxazole-5-carboxylic acid?
4-[(2S)-2-amino-2-carboxyethyl]-2-ethyl-3-oxo-1,2-oxazole-5-carboxylic acid has a molecular weight of 244.20 g/mol, XLogP of -0.89, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-amino-2-carboxyethyl]-2-ethyl-3-oxo-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 70009205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).