2-[[1-carboxy-2-[4-[(3,5-dimethylphenyl)methyl]-1,3-oxazol-2-yl]ethyl]amino]-4-methylpentanoic acid

C21H28N2O5 — CID 23573012

IUPAC2-[[1-carboxy-2-[4-[(3,5-dimethylphenyl)methyl]-1,3-oxazol-2-yl]ethyl]amino]-4-methylpentanoic acid
SMILESCc1cc(C)cc(Cc2coc(CC(NC(CC(C)C)C(=O)O)C(=O)O)n2)c1
InChIInChI=1S/C21H28N2O5/c1-12(2)5-17(20(24)25)23-18(21(26)27)10-19-22-16(11-28-19)9-15-7-13(3)6-14(4)8-15/h6-8,11-12,17-18,23H,5,9-10H2,1-4H3,(H,24,25)(H,26,27)
InChIKeyUXCINHJADBENSP-UHFFFAOYSA-N
MW388.46 g/mol
LogP2.97
Rot. Bonds10

About 2-[[1-carboxy-2-[4-[(3,5-dimethylphenyl)methyl]-1,3-oxazol-2-yl]ethyl]amino]-4-methylpentanoic acid

2-[[1-carboxy-2-[4-[(3,5-dimethylphenyl)methyl]-1,3-oxazol-2-yl]ethyl]amino]-4-methylpentanoic acid (PubChem CID 23573012) has the molecular formula C21H28N2O5 and a molecular weight of 388.46 g/mol. Its IUPAC name is 2-[[1-carboxy-2-[4-[(3,5-dimethylphenyl)methyl]-1,3-oxazol-2-yl]ethyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[1-carboxy-2-[4-[(3,5-dimethylphenyl)methyl]-1,3-oxazol-2-yl]ethyl]amino]-4-methylpentanoic acid
PubChem CID23573012
Molecular FormulaC21H28N2O5
Molecular Weight388.46 g/mol
Exact Mass388.20
IUPAC Name2-[[1-carboxy-2-[4-[(3,5-dimethylphenyl)methyl]-1,3-oxazol-2-yl]ethyl]amino]-4-methylpentanoic acid
SMILESCc1cc(C)cc(Cc2coc(CC(NC(CC(C)C)C(=O)O)C(=O)O)n2)c1
InChIInChI=1S/C21H28N2O5/c1-12(2)5-17(20(24)25)23-18(21(26)27)10-19-22-16(11-28-19)9-15-7-13(3)6-14(4)8-15/h6-8,11-12,17-18,23H,5,9-10H2,1-4H3,(H,24,25)(H,26,27)
InChIKeyUXCINHJADBENSP-UHFFFAOYSA-N
XLogP2.97
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-carboxy-2-[4-[(3,5-dimethylphenyl)methyl]-1,3-oxazol-2-yl]ethyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[1-carboxy-2-[4-[(3,5-dimethylphenyl)methyl]-1,3-oxazol-2-yl]ethyl]amino]-4-methylpentanoic acid (CID 23573012) is 2-[[1-carboxy-2-[4-[(3,5-dimethylphenyl)methyl]-1,3-oxazol-2-yl]ethyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[1-carboxy-2-[4-[(3,5-dimethylphenyl)methyl]-1,3-oxazol-2-yl]ethyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[1-carboxy-2-[4-[(3,5-dimethylphenyl)methyl]-1,3-oxazol-2-yl]ethyl]amino]-4-methylpentanoic acid is Cc1cc(C)cc(Cc2coc(CC(NC(CC(C)C)C(=O)O)C(=O)O)n2)c1.
What is the InChIKey of 2-[[1-carboxy-2-[4-[(3,5-dimethylphenyl)methyl]-1,3-oxazol-2-yl]ethyl]amino]-4-methylpentanoic acid?
The InChIKey is UXCINHJADBENSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O5/c1-12(2)5-17(20(24)25)23-18(21(26)27)10-19-22-16(11-28-19)9-15-7-13(3)6-14(4)8-15/h6-8,11-12,17-18,23H,5,9-10H2,1-4H3,(H,24,25)(H,26,27).
What are the key properties of 2-[[1-carboxy-2-[4-[(3,5-dimethylphenyl)methyl]-1,3-oxazol-2-yl]ethyl]amino]-4-methylpentanoic acid?
2-[[1-carboxy-2-[4-[(3,5-dimethylphenyl)methyl]-1,3-oxazol-2-yl]ethyl]amino]-4-methylpentanoic acid has a molecular weight of 388.46 g/mol, XLogP of 2.97, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-carboxy-2-[4-[(3,5-dimethylphenyl)methyl]-1,3-oxazol-2-yl]ethyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 23573012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).