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

C13H18N2O6 — CID 22978936

IUPAC(2S)-3-methyl-2-[(3-propanoyl-1,2-oxazol-5-yl)methoxycarbonylamino]butanoic acid
SMILESCCC(=O)c1cc(COC(=O)N[C@H](C(=O)O)C(C)C)on1
InChIInChI=1S/C13H18N2O6/c1-4-10(16)9-5-8(21-15-9)6-20-13(19)14-11(7(2)3)12(17)18/h5,7,11H,4,6H2,1-3H3,(H,14,19)(H,17,18)/t11-/m0/s1
InChIKeyHBPIBLLRRXXWFP-NSHDSACASA-N
MW298.30 g/mol
LogP1.60
Rot. Bonds7

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

(2S)-3-methyl-2-[(3-propanoyl-1,2-oxazol-5-yl)methoxycarbonylamino]butanoic acid (PubChem CID 22978936) has the molecular formula C13H18N2O6 and a molecular weight of 298.30 g/mol. Its IUPAC name is (2S)-3-methyl-2-[(3-propanoyl-1,2-oxazol-5-yl)methoxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[(3-propanoyl-1,2-oxazol-5-yl)methoxycarbonylamino]butanoic acid
PubChem CID22978936
Molecular FormulaC13H18N2O6
Molecular Weight298.30 g/mol
Exact Mass298.12
IUPAC Name(2S)-3-methyl-2-[(3-propanoyl-1,2-oxazol-5-yl)methoxycarbonylamino]butanoic acid
SMILESCCC(=O)c1cc(COC(=O)N[C@H](C(=O)O)C(C)C)on1
InChIInChI=1S/C13H18N2O6/c1-4-10(16)9-5-8(21-15-9)6-20-13(19)14-11(7(2)3)12(17)18/h5,7,11H,4,6H2,1-3H3,(H,14,19)(H,17,18)/t11-/m0/s1
InChIKeyHBPIBLLRRXXWFP-NSHDSACASA-N
XLogP1.60
TPSA118.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[(3-propanoyl-1,2-oxazol-5-yl)methoxycarbonylamino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[(3-propanoyl-1,2-oxazol-5-yl)methoxycarbonylamino]butanoic acid (CID 22978936) is (2S)-3-methyl-2-[(3-propanoyl-1,2-oxazol-5-yl)methoxycarbonylamino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[(3-propanoyl-1,2-oxazol-5-yl)methoxycarbonylamino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[(3-propanoyl-1,2-oxazol-5-yl)methoxycarbonylamino]butanoic acid is CCC(=O)c1cc(COC(=O)N[C@H](C(=O)O)C(C)C)on1.
What is the InChIKey of (2S)-3-methyl-2-[(3-propanoyl-1,2-oxazol-5-yl)methoxycarbonylamino]butanoic acid?
The InChIKey is HBPIBLLRRXXWFP-NSHDSACASA-N. The full InChI is InChI=1S/C13H18N2O6/c1-4-10(16)9-5-8(21-15-9)6-20-13(19)14-11(7(2)3)12(17)18/h5,7,11H,4,6H2,1-3H3,(H,14,19)(H,17,18)/t11-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[(3-propanoyl-1,2-oxazol-5-yl)methoxycarbonylamino]butanoic acid?
(2S)-3-methyl-2-[(3-propanoyl-1,2-oxazol-5-yl)methoxycarbonylamino]butanoic acid has a molecular weight of 298.30 g/mol, XLogP of 1.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[(3-propanoyl-1,2-oxazol-5-yl)methoxycarbonylamino]butanoic acid is sourced from PubChem (CID 22978936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).