(2S)-3-methyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methoxycarbonylamino]butanoic acid

C13H20N2O5 — CID 54238026

IUPAC(2S)-3-methyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methoxycarbonylamino]butanoic acid
SMILESCC(C)c1cc(COC(=O)N[C@H](C(=O)O)C(C)C)on1
InChIInChI=1S/C13H20N2O5/c1-7(2)10-5-9(20-15-10)6-19-13(18)14-11(8(3)4)12(16)17/h5,7-8,11H,6H2,1-4H3,(H,14,18)(H,16,17)/t11-/m0/s1
InChIKeyQNYRHOJBUNZWFW-NSHDSACASA-N
MW284.31 g/mol
LogP2.13
Rot. Bonds6

About (2S)-3-methyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methoxycarbonylamino]butanoic acid

(2S)-3-methyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methoxycarbonylamino]butanoic acid (PubChem CID 54238026) has the molecular formula C13H20N2O5 and a molecular weight of 284.31 g/mol. Its IUPAC name is (2S)-3-methyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methoxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methoxycarbonylamino]butanoic acid
PubChem CID54238026
Molecular FormulaC13H20N2O5
Molecular Weight284.31 g/mol
Exact Mass284.14
IUPAC Name(2S)-3-methyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methoxycarbonylamino]butanoic acid
SMILESCC(C)c1cc(COC(=O)N[C@H](C(=O)O)C(C)C)on1
InChIInChI=1S/C13H20N2O5/c1-7(2)10-5-9(20-15-10)6-19-13(18)14-11(8(3)4)12(16)17/h5,7-8,11H,6H2,1-4H3,(H,14,18)(H,16,17)/t11-/m0/s1
InChIKeyQNYRHOJBUNZWFW-NSHDSACASA-N
XLogP2.13
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methoxycarbonylamino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methoxycarbonylamino]butanoic acid (CID 54238026) is (2S)-3-methyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methoxycarbonylamino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methoxycarbonylamino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methoxycarbonylamino]butanoic acid is CC(C)c1cc(COC(=O)N[C@H](C(=O)O)C(C)C)on1.
What is the InChIKey of (2S)-3-methyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methoxycarbonylamino]butanoic acid?
The InChIKey is QNYRHOJBUNZWFW-NSHDSACASA-N. The full InChI is InChI=1S/C13H20N2O5/c1-7(2)10-5-9(20-15-10)6-19-13(18)14-11(8(3)4)12(16)17/h5,7-8,11H,6H2,1-4H3,(H,14,18)(H,16,17)/t11-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methoxycarbonylamino]butanoic acid?
(2S)-3-methyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methoxycarbonylamino]butanoic acid has a molecular weight of 284.31 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methoxycarbonylamino]butanoic acid is sourced from PubChem (CID 54238026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).