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

C8H12N2O5 — CID 51041490

IUPAC(4S,5S)-4-[(2S)-2-amino-2-carboxyethyl]-5-methyl-4,5-dihydro-1,2-oxazole-3-carboxylic acid
SMILESC[C@@H]1ON=C(C(=O)O)[C@@H]1C[C@H](N)C(=O)O
InChIInChI=1S/C8H12N2O5/c1-3-4(2-5(9)7(11)12)6(8(13)14)10-15-3/h3-5H,2,9H2,1H3,(H,11,12)(H,13,14)/t3-,4+,5-/m0/s1
InChIKeyBGRRQJRYEHXSQD-LMVFSUKVSA-N
MW216.19 g/mol
LogP-0.74
Rot. Bonds4

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

(4S,5S)-4-[(2S)-2-amino-2-carboxyethyl]-5-methyl-4,5-dihydro-1,2-oxazole-3-carboxylic acid (PubChem CID 51041490) has the molecular formula C8H12N2O5 and a molecular weight of 216.19 g/mol. Its IUPAC name is (4S,5S)-4-[(2S)-2-amino-2-carboxyethyl]-5-methyl-4,5-dihydro-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name(4S,5S)-4-[(2S)-2-amino-2-carboxyethyl]-5-methyl-4,5-dihydro-1,2-oxazole-3-carboxylic acid
PubChem CID51041490
Molecular FormulaC8H12N2O5
Molecular Weight216.19 g/mol
Exact Mass216.07
IUPAC Name(4S,5S)-4-[(2S)-2-amino-2-carboxyethyl]-5-methyl-4,5-dihydro-1,2-oxazole-3-carboxylic acid
SMILESC[C@@H]1ON=C(C(=O)O)[C@@H]1C[C@H](N)C(=O)O
InChIInChI=1S/C8H12N2O5/c1-3-4(2-5(9)7(11)12)6(8(13)14)10-15-3/h3-5H,2,9H2,1H3,(H,11,12)(H,13,14)/t3-,4+,5-/m0/s1
InChIKeyBGRRQJRYEHXSQD-LMVFSUKVSA-N
XLogP-0.74
TPSA122.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.19
LogP ≤ 5-0.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (4S,5S)-4-[(2S)-2-amino-2-carboxyethyl]-5-methyl-4,5-dihydro-1,2-oxazole-3-carboxylic acid with MolForge

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Related Compounds

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CID 127037661
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CID 131034115
(5R)-5-[(2R)-2-amino-2-carboxyethyl]-4,5-dihydro-1H-pyrazole-3-carboxylic acid
CID 72707335
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CID 519178
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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-[(2S)-2-amino-2-carboxyethyl]-5-methyl-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The IUPAC name of (4S,5S)-4-[(2S)-2-amino-2-carboxyethyl]-5-methyl-4,5-dihydro-1,2-oxazole-3-carboxylic acid (CID 51041490) is (4S,5S)-4-[(2S)-2-amino-2-carboxyethyl]-5-methyl-4,5-dihydro-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for (4S,5S)-4-[(2S)-2-amino-2-carboxyethyl]-5-methyl-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for (4S,5S)-4-[(2S)-2-amino-2-carboxyethyl]-5-methyl-4,5-dihydro-1,2-oxazole-3-carboxylic acid is C[C@@H]1ON=C(C(=O)O)[C@@H]1C[C@H](N)C(=O)O.
What is the InChIKey of (4S,5S)-4-[(2S)-2-amino-2-carboxyethyl]-5-methyl-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The InChIKey is BGRRQJRYEHXSQD-LMVFSUKVSA-N. The full InChI is InChI=1S/C8H12N2O5/c1-3-4(2-5(9)7(11)12)6(8(13)14)10-15-3/h3-5H,2,9H2,1H3,(H,11,12)(H,13,14)/t3-,4+,5-/m0/s1.
What are the key properties of (4S,5S)-4-[(2S)-2-amino-2-carboxyethyl]-5-methyl-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
(4S,5S)-4-[(2S)-2-amino-2-carboxyethyl]-5-methyl-4,5-dihydro-1,2-oxazole-3-carboxylic acid has a molecular weight of 216.19 g/mol, XLogP of -0.74, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-[(2S)-2-amino-2-carboxyethyl]-5-methyl-4,5-dihydro-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 51041490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).