(2S)-2-[(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)amino]pentanedioic acid

C12H16N2O6 — CID 61151729

IUPAC(2S)-2-[(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)amino]pentanedioic acid
SMILESCCc1noc(C)c1C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C12H16N2O6/c1-3-7-10(6(2)20-14-7)11(17)13-8(12(18)19)4-5-9(15)16/h8H,3-5H2,1-2H3,(H,13,17)(H,15,16)(H,18,19)/t8-/m0/s1
InChIKeyIMRKJHIMRNUUAG-QMMMGPOBSA-N
MW284.27 g/mol
LogP0.59
Rot. Bonds7

About (2S)-2-[(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)amino]pentanedioic acid

(2S)-2-[(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)amino]pentanedioic acid (PubChem CID 61151729) has the molecular formula C12H16N2O6 and a molecular weight of 284.27 g/mol. Its IUPAC name is (2S)-2-[(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)amino]pentanedioic acid
PubChem CID61151729
Molecular FormulaC12H16N2O6
Molecular Weight284.27 g/mol
Exact Mass284.10
IUPAC Name(2S)-2-[(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)amino]pentanedioic acid
SMILESCCc1noc(C)c1C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C12H16N2O6/c1-3-7-10(6(2)20-14-7)11(17)13-8(12(18)19)4-5-9(15)16/h8H,3-5H2,1-2H3,(H,13,17)(H,15,16)(H,18,19)/t8-/m0/s1
InChIKeyIMRKJHIMRNUUAG-QMMMGPOBSA-N
XLogP0.59
TPSA129.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)amino]butanedioic acid
CID 78910383
2-[(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)amino]-4-methylsulfonylbutanoic acid
CID 43171999
3-ethyl-5-methyl-1,2-oxazole-4-carboxylic acid
CID 2063310
3-ethyl-N-(1-hydroxybutan-2-yl)-5-methyl-1,2-oxazole-4-carboxamide
CID 43418034
3-ethyl-N-(1-hydroxy-3-methylbutan-2-yl)-5-methyl-1,2-oxazole-4-carboxamide
CID 79255223
methyl 2-[(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)amino]propanoate
CID 60668865
N-[cyclopropyl(phenyl)methyl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide
CID 42929290
3-ethyl-5-methyl-N-[(1S)-1-pyridin-4-ylethyl]-1,2-oxazole-4-carboxamide
CID 27233350
3-[tert-butyl-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)amino]propanoic acid
CID 60825607
2-[(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)amino]-5-methylthiophene-3-carboxylic acid
CID 63615998
2-[(4,5-dimethyl-1,2-oxazole-3-carbonyl)amino]butanoic acid
CID 110836460
2-[(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-propan-2-ylamino]acetic acid
CID 60831703

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)amino]pentanedioic acid?
The IUPAC name of (2S)-2-[(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)amino]pentanedioic acid (CID 61151729) is (2S)-2-[(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)amino]pentanedioic acid is CCc1noc(C)c1C(=O)N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)amino]pentanedioic acid?
The InChIKey is IMRKJHIMRNUUAG-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H16N2O6/c1-3-7-10(6(2)20-14-7)11(17)13-8(12(18)19)4-5-9(15)16/h8H,3-5H2,1-2H3,(H,13,17)(H,15,16)(H,18,19)/t8-/m0/s1.
What are the key properties of (2S)-2-[(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)amino]pentanedioic acid?
(2S)-2-[(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)amino]pentanedioic acid has a molecular weight of 284.27 g/mol, XLogP of 0.59, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)amino]pentanedioic acid is sourced from PubChem (CID 61151729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).