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

C16H18N2O5 — CID 99644607

IUPAC(2S)-2-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]-2-methyl-3-phenoxypropanoic acid
SMILESCc1nc(C)c(C(=O)N[C@@](C)(COc2ccccc2)C(=O)O)o1
InChIInChI=1S/C16H18N2O5/c1-10-13(23-11(2)17-10)14(19)18-16(3,15(20)21)9-22-12-7-5-4-6-8-12/h4-8H,9H2,1-3H3,(H,18,19)(H,20,21)/t16-/m0/s1
InChIKeyRRAVGIVLCGXBAF-INIZCTEOSA-N
MW318.33 g/mol
LogP1.94
Rot. Bonds6

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

(2S)-2-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]-2-methyl-3-phenoxypropanoic acid (PubChem CID 99644607) has the molecular formula C16H18N2O5 and a molecular weight of 318.33 g/mol. Its IUPAC name is (2S)-2-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]-2-methyl-3-phenoxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]-2-methyl-3-phenoxypropanoic acid
PubChem CID99644607
Molecular FormulaC16H18N2O5
Molecular Weight318.33 g/mol
Exact Mass318.12
IUPAC Name(2S)-2-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]-2-methyl-3-phenoxypropanoic acid
SMILESCc1nc(C)c(C(=O)N[C@@](C)(COc2ccccc2)C(=O)O)o1
InChIInChI=1S/C16H18N2O5/c1-10-13(23-11(2)17-10)14(19)18-16(3,15(20)21)9-22-12-7-5-4-6-8-12/h4-8H,9H2,1-3H3,(H,18,19)(H,20,21)/t16-/m0/s1
InChIKeyRRAVGIVLCGXBAF-INIZCTEOSA-N
XLogP1.94
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]-2-methyl-3-phenoxypropanoic acid?
The IUPAC name of (2S)-2-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]-2-methyl-3-phenoxypropanoic acid (CID 99644607) is (2S)-2-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]-2-methyl-3-phenoxypropanoic acid.
What is the SMILES notation for (2S)-2-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]-2-methyl-3-phenoxypropanoic acid?
The canonical SMILES for (2S)-2-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]-2-methyl-3-phenoxypropanoic acid is Cc1nc(C)c(C(=O)N[C@@](C)(COc2ccccc2)C(=O)O)o1.
What is the InChIKey of (2S)-2-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]-2-methyl-3-phenoxypropanoic acid?
The InChIKey is RRAVGIVLCGXBAF-INIZCTEOSA-N. The full InChI is InChI=1S/C16H18N2O5/c1-10-13(23-11(2)17-10)14(19)18-16(3,15(20)21)9-22-12-7-5-4-6-8-12/h4-8H,9H2,1-3H3,(H,18,19)(H,20,21)/t16-/m0/s1.
What are the key properties of (2S)-2-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]-2-methyl-3-phenoxypropanoic acid?
(2S)-2-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]-2-methyl-3-phenoxypropanoic acid has a molecular weight of 318.33 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]-2-methyl-3-phenoxypropanoic acid is sourced from PubChem (CID 99644607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).