(2S)-2-[3-(3-methyl-1,2-oxazol-4-yl)propanoylamino]propanoic acid

C10H14N2O4 — CID 110837052

IUPAC(2S)-2-[3-(3-methyl-1,2-oxazol-4-yl)propanoylamino]propanoic acid
SMILESCc1nocc1CCC(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C10H14N2O4/c1-6-8(5-16-12-6)3-4-9(13)11-7(2)10(14)15/h5,7H,3-4H2,1-2H3,(H,11,13)(H,14,15)/t7-/m0/s1
InChIKeySSSSDRQMKPJXNY-ZETCQYMHSA-N
MW226.23 g/mol
LogP0.50
Rot. Bonds5

About (2S)-2-[3-(3-methyl-1,2-oxazol-4-yl)propanoylamino]propanoic acid

(2S)-2-[3-(3-methyl-1,2-oxazol-4-yl)propanoylamino]propanoic acid (PubChem CID 110837052) has the molecular formula C10H14N2O4 and a molecular weight of 226.23 g/mol. Its IUPAC name is (2S)-2-[3-(3-methyl-1,2-oxazol-4-yl)propanoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-(3-methyl-1,2-oxazol-4-yl)propanoylamino]propanoic acid
PubChem CID110837052
Molecular FormulaC10H14N2O4
Molecular Weight226.23 g/mol
Exact Mass226.10
IUPAC Name(2S)-2-[3-(3-methyl-1,2-oxazol-4-yl)propanoylamino]propanoic acid
SMILESCc1nocc1CCC(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C10H14N2O4/c1-6-8(5-16-12-6)3-4-9(13)11-7(2)10(14)15/h5,7H,3-4H2,1-2H3,(H,11,13)(H,14,15)/t7-/m0/s1
InChIKeySSSSDRQMKPJXNY-ZETCQYMHSA-N
XLogP0.50
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-aminopropan-2-yl)-3-(3-methyl-1,2-oxazol-4-yl)propanamide
CID 110834106
2-[3-(2-hydroxyphenyl)propanoylamino]propanoic acid
CID 43241188
2-[3-[3-(furan-3-yl)-1,2,4-oxadiazol-5-yl]propanoylamino]propanoic acid
CID 119225155
(2R)-2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoylamino]propanoic acid
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(2S)-2-(3-quinolin-4-ylpropanoylamino)propanoic acid
CID 119943149
(2S)-2-[3-(2,3-difluorophenyl)propanoylamino]propanoic acid
CID 119238181
(2R)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]propanoic acid
CID 119244349
(2S)-2-[[2-(3-methyl-1,2-oxazol-4-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 110836949
(2S)-2-(3-hydroxypropanoylamino)propanoic acid
CID 126726083
(2R)-2-[3-(2-bromo-5-fluorophenyl)propanoylamino]propanoic acid
CID 120526889
(2R)-2-(3-pyridin-2-ylpropanoylamino)propanoic acid
CID 81454532
2-[3-(3,4-dichlorophenyl)propanoylamino]propanoic acid
CID 119225556

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(3-methyl-1,2-oxazol-4-yl)propanoylamino]propanoic acid?
The IUPAC name of (2S)-2-[3-(3-methyl-1,2-oxazol-4-yl)propanoylamino]propanoic acid (CID 110837052) is (2S)-2-[3-(3-methyl-1,2-oxazol-4-yl)propanoylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[3-(3-methyl-1,2-oxazol-4-yl)propanoylamino]propanoic acid?
The canonical SMILES for (2S)-2-[3-(3-methyl-1,2-oxazol-4-yl)propanoylamino]propanoic acid is Cc1nocc1CCC(=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[3-(3-methyl-1,2-oxazol-4-yl)propanoylamino]propanoic acid?
The InChIKey is SSSSDRQMKPJXNY-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H14N2O4/c1-6-8(5-16-12-6)3-4-9(13)11-7(2)10(14)15/h5,7H,3-4H2,1-2H3,(H,11,13)(H,14,15)/t7-/m0/s1.
What are the key properties of (2S)-2-[3-(3-methyl-1,2-oxazol-4-yl)propanoylamino]propanoic acid?
(2S)-2-[3-(3-methyl-1,2-oxazol-4-yl)propanoylamino]propanoic acid has a molecular weight of 226.23 g/mol, XLogP of 0.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(3-methyl-1,2-oxazol-4-yl)propanoylamino]propanoic acid is sourced from PubChem (CID 110837052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).