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

C11H16N2O4 — CID 61143366

IUPAC(2S)-3,3-dimethyl-2-[(5-methyl-1,2-oxazole-4-carbonyl)amino]butanoic acid
SMILESCc1oncc1C(=O)N[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C11H16N2O4/c1-6-7(5-12-17-6)9(14)13-8(10(15)16)11(2,3)4/h5,8H,1-4H3,(H,13,14)(H,15,16)/t8-/m1/s1
InChIKeyYFEHBPZQKJNDDY-MRVPVSSYSA-N
MW240.26 g/mol
LogP1.21
Rot. Bonds3

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

(2S)-3,3-dimethyl-2-[(5-methyl-1,2-oxazole-4-carbonyl)amino]butanoic acid (PubChem CID 61143366) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-2-[(5-methyl-1,2-oxazole-4-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-2-[(5-methyl-1,2-oxazole-4-carbonyl)amino]butanoic acid
PubChem CID61143366
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Name(2S)-3,3-dimethyl-2-[(5-methyl-1,2-oxazole-4-carbonyl)amino]butanoic acid
SMILESCc1oncc1C(=O)N[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C11H16N2O4/c1-6-7(5-12-17-6)9(14)13-8(10(15)16)11(2,3)4/h5,8H,1-4H3,(H,13,14)(H,15,16)/t8-/m1/s1
InChIKeyYFEHBPZQKJNDDY-MRVPVSSYSA-N
XLogP1.21
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dimethyl-2-[(5-methyl-1,2-oxazole-4-carbonyl)amino]butanoic acid?
The IUPAC name of (2S)-3,3-dimethyl-2-[(5-methyl-1,2-oxazole-4-carbonyl)amino]butanoic acid (CID 61143366) is (2S)-3,3-dimethyl-2-[(5-methyl-1,2-oxazole-4-carbonyl)amino]butanoic acid.
What is the SMILES notation for (2S)-3,3-dimethyl-2-[(5-methyl-1,2-oxazole-4-carbonyl)amino]butanoic acid?
The canonical SMILES for (2S)-3,3-dimethyl-2-[(5-methyl-1,2-oxazole-4-carbonyl)amino]butanoic acid is Cc1oncc1C(=O)N[C@H](C(=O)O)C(C)(C)C.
What is the InChIKey of (2S)-3,3-dimethyl-2-[(5-methyl-1,2-oxazole-4-carbonyl)amino]butanoic acid?
The InChIKey is YFEHBPZQKJNDDY-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H16N2O4/c1-6-7(5-12-17-6)9(14)13-8(10(15)16)11(2,3)4/h5,8H,1-4H3,(H,13,14)(H,15,16)/t8-/m1/s1.
What are the key properties of (2S)-3,3-dimethyl-2-[(5-methyl-1,2-oxazole-4-carbonyl)amino]butanoic acid?
(2S)-3,3-dimethyl-2-[(5-methyl-1,2-oxazole-4-carbonyl)amino]butanoic acid has a molecular weight of 240.26 g/mol, XLogP of 1.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dimethyl-2-[(5-methyl-1,2-oxazole-4-carbonyl)amino]butanoic acid is sourced from PubChem (CID 61143366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).