(3S)-3-[(5-methyl-3-phenyl-2H-1,2-oxazole-5-carbonyl)amino]-4-oxo-5-phenoxypentanoic acid

C22H22N2O6 — CID 90742848

IUPAC(3S)-3-[(5-methyl-3-phenyl-2H-1,2-oxazole-5-carbonyl)amino]-4-oxo-5-phenoxypentanoic acid
SMILESCC1(C(=O)N[C@@H](CC(=O)O)C(=O)COc2ccccc2)C=C(c2ccccc2)NO1
InChIInChI=1S/C22H22N2O6/c1-22(13-18(24-30-22)15-8-4-2-5-9-15)21(28)23-17(12-20(26)27)19(25)14-29-16-10-6-3-7-11-16/h2-11,13,17,24H,12,14H2,1H3,(H,23,28)(H,26,27)/t17-,22?/m0/s1
InChIKeyKALOLPHJDZRQPK-LBOXEOMUSA-N
MW410.43 g/mol
LogP1.93
Rot. Bonds9

About (3S)-3-[(5-methyl-3-phenyl-2H-1,2-oxazole-5-carbonyl)amino]-4-oxo-5-phenoxypentanoic acid

(3S)-3-[(5-methyl-3-phenyl-2H-1,2-oxazole-5-carbonyl)amino]-4-oxo-5-phenoxypentanoic acid (PubChem CID 90742848) has the molecular formula C22H22N2O6 and a molecular weight of 410.43 g/mol. Its IUPAC name is (3S)-3-[(5-methyl-3-phenyl-2H-1,2-oxazole-5-carbonyl)amino]-4-oxo-5-phenoxypentanoic acid.

Molecular Properties

Compound Name(3S)-3-[(5-methyl-3-phenyl-2H-1,2-oxazole-5-carbonyl)amino]-4-oxo-5-phenoxypentanoic acid
PubChem CID90742848
Molecular FormulaC22H22N2O6
Molecular Weight410.43 g/mol
Exact Mass410.15
IUPAC Name(3S)-3-[(5-methyl-3-phenyl-2H-1,2-oxazole-5-carbonyl)amino]-4-oxo-5-phenoxypentanoic acid
SMILESCC1(C(=O)N[C@@H](CC(=O)O)C(=O)COc2ccccc2)C=C(c2ccccc2)NO1
InChIInChI=1S/C22H22N2O6/c1-22(13-18(24-30-22)15-8-4-2-5-9-15)21(28)23-17(12-20(26)27)19(25)14-29-16-10-6-3-7-11-16/h2-11,13,17,24H,12,14H2,1H3,(H,23,28)(H,26,27)/t17-,22?/m0/s1
InChIKeyKALOLPHJDZRQPK-LBOXEOMUSA-N
XLogP1.93
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(5-methyl-3-phenyl-2H-1,2-oxazole-5-carbonyl)amino]-4-oxo-5-phenoxypentanoic acid?
The IUPAC name of (3S)-3-[(5-methyl-3-phenyl-2H-1,2-oxazole-5-carbonyl)amino]-4-oxo-5-phenoxypentanoic acid (CID 90742848) is (3S)-3-[(5-methyl-3-phenyl-2H-1,2-oxazole-5-carbonyl)amino]-4-oxo-5-phenoxypentanoic acid.
What is the SMILES notation for (3S)-3-[(5-methyl-3-phenyl-2H-1,2-oxazole-5-carbonyl)amino]-4-oxo-5-phenoxypentanoic acid?
The canonical SMILES for (3S)-3-[(5-methyl-3-phenyl-2H-1,2-oxazole-5-carbonyl)amino]-4-oxo-5-phenoxypentanoic acid is CC1(C(=O)N[C@@H](CC(=O)O)C(=O)COc2ccccc2)C=C(c2ccccc2)NO1.
What is the InChIKey of (3S)-3-[(5-methyl-3-phenyl-2H-1,2-oxazole-5-carbonyl)amino]-4-oxo-5-phenoxypentanoic acid?
The InChIKey is KALOLPHJDZRQPK-LBOXEOMUSA-N. The full InChI is InChI=1S/C22H22N2O6/c1-22(13-18(24-30-22)15-8-4-2-5-9-15)21(28)23-17(12-20(26)27)19(25)14-29-16-10-6-3-7-11-16/h2-11,13,17,24H,12,14H2,1H3,(H,23,28)(H,26,27)/t17-,22?/m0/s1.
What are the key properties of (3S)-3-[(5-methyl-3-phenyl-2H-1,2-oxazole-5-carbonyl)amino]-4-oxo-5-phenoxypentanoic acid?
(3S)-3-[(5-methyl-3-phenyl-2H-1,2-oxazole-5-carbonyl)amino]-4-oxo-5-phenoxypentanoic acid has a molecular weight of 410.43 g/mol, XLogP of 1.93, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(5-methyl-3-phenyl-2H-1,2-oxazole-5-carbonyl)amino]-4-oxo-5-phenoxypentanoic acid is sourced from PubChem (CID 90742848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).