(3R)-3-[3-[5-(4-methylsulfonylphenyl)-1,3-oxazol-2-yl]propanoylamino]-N-propan-2-ylbutanamide

C20H27N3O5S — CID 97318101

IUPAC(3R)-3-[3-[5-(4-methylsulfonylphenyl)-1,3-oxazol-2-yl]propanoylamino]-N-propan-2-ylbutanamide
SMILESCC(C)NC(=O)C[C@@H](C)NC(=O)CCc1ncc(-c2ccc(S(C)(=O)=O)cc2)o1
InChIInChI=1S/C20H27N3O5S/c1-13(2)22-19(25)11-14(3)23-18(24)9-10-20-21-12-17(28-20)15-5-7-16(8-6-15)29(4,26)27/h5-8,12-14H,9-11H2,1-4H3,(H,22,25)(H,23,24)/t14-/m1/s1
InChIKeyDJWAJVPXGZCCBD-CQSZACIVSA-N
MW421.52 g/mol
LogP2.10
Rot. Bonds9

About (3R)-3-[3-[5-(4-methylsulfonylphenyl)-1,3-oxazol-2-yl]propanoylamino]-N-propan-2-ylbutanamide

(3R)-3-[3-[5-(4-methylsulfonylphenyl)-1,3-oxazol-2-yl]propanoylamino]-N-propan-2-ylbutanamide (PubChem CID 97318101) has the molecular formula C20H27N3O5S and a molecular weight of 421.52 g/mol. Its IUPAC name is (3R)-3-[3-[5-(4-methylsulfonylphenyl)-1,3-oxazol-2-yl]propanoylamino]-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name(3R)-3-[3-[5-(4-methylsulfonylphenyl)-1,3-oxazol-2-yl]propanoylamino]-N-propan-2-ylbutanamide
PubChem CID97318101
Molecular FormulaC20H27N3O5S
Molecular Weight421.52 g/mol
Exact Mass421.17
IUPAC Name(3R)-3-[3-[5-(4-methylsulfonylphenyl)-1,3-oxazol-2-yl]propanoylamino]-N-propan-2-ylbutanamide
SMILESCC(C)NC(=O)C[C@@H](C)NC(=O)CCc1ncc(-c2ccc(S(C)(=O)=O)cc2)o1
InChIInChI=1S/C20H27N3O5S/c1-13(2)22-19(25)11-14(3)23-18(24)9-10-20-21-12-17(28-20)15-5-7-16(8-6-15)29(4,26)27/h5-8,12-14H,9-11H2,1-4H3,(H,22,25)(H,23,24)/t14-/m1/s1
InChIKeyDJWAJVPXGZCCBD-CQSZACIVSA-N
XLogP2.10
TPSA118.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-3-(5-phenyl-1,3-oxazol-2-yl)propanamide
CID 41475071
N-(1-hydroxypropan-2-yl)-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanamide
CID 78856641
N-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]-3-[5-(4-methylsulfonylphenyl)-1,3-oxazol-2-yl]propanamide
CID 97318606
N-[(2S)-1-aminopropan-2-yl]-3-(5-phenyl-1,3-oxazol-2-yl)propanamide;dihydrochloride
CID 120505530
N-[2-methyl-3-(2-oxopyrrolidin-1-yl)propyl]-3-[5-(4-methylsulfonylphenyl)-1,3-oxazol-2-yl]propanamide
CID 75419398
3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]-N-(3-methylsulfonylphenyl)propanamide
CID 34237447
3-[5-(3-bromophenyl)-1,3-oxazol-2-yl]-N-butan-2-ylpropanamide
CID 133150041
(2S)-N-ethyl-2-[3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoylamino]propanamide
CID 51645784
N-[1-(4-fluorophenyl)-2-methylpropyl]-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanamide
CID 46691167
N-(1-phenylethyl)-3-[5-(4-propan-2-ylphenyl)-1,3-oxazol-2-yl]propanamide
CID 108784776
(2R)-4-methyl-2-[3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoylamino]pentanoic acid
CID 119364024
3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]-N-[2-(propan-2-ylcarbamoylamino)phenyl]propanamide
CID 60555563

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-[5-(4-methylsulfonylphenyl)-1,3-oxazol-2-yl]propanoylamino]-N-propan-2-ylbutanamide?
The IUPAC name of (3R)-3-[3-[5-(4-methylsulfonylphenyl)-1,3-oxazol-2-yl]propanoylamino]-N-propan-2-ylbutanamide (CID 97318101) is (3R)-3-[3-[5-(4-methylsulfonylphenyl)-1,3-oxazol-2-yl]propanoylamino]-N-propan-2-ylbutanamide.
What is the SMILES notation for (3R)-3-[3-[5-(4-methylsulfonylphenyl)-1,3-oxazol-2-yl]propanoylamino]-N-propan-2-ylbutanamide?
The canonical SMILES for (3R)-3-[3-[5-(4-methylsulfonylphenyl)-1,3-oxazol-2-yl]propanoylamino]-N-propan-2-ylbutanamide is CC(C)NC(=O)C[C@@H](C)NC(=O)CCc1ncc(-c2ccc(S(C)(=O)=O)cc2)o1.
What is the InChIKey of (3R)-3-[3-[5-(4-methylsulfonylphenyl)-1,3-oxazol-2-yl]propanoylamino]-N-propan-2-ylbutanamide?
The InChIKey is DJWAJVPXGZCCBD-CQSZACIVSA-N. The full InChI is InChI=1S/C20H27N3O5S/c1-13(2)22-19(25)11-14(3)23-18(24)9-10-20-21-12-17(28-20)15-5-7-16(8-6-15)29(4,26)27/h5-8,12-14H,9-11H2,1-4H3,(H,22,25)(H,23,24)/t14-/m1/s1.
What are the key properties of (3R)-3-[3-[5-(4-methylsulfonylphenyl)-1,3-oxazol-2-yl]propanoylamino]-N-propan-2-ylbutanamide?
(3R)-3-[3-[5-(4-methylsulfonylphenyl)-1,3-oxazol-2-yl]propanoylamino]-N-propan-2-ylbutanamide has a molecular weight of 421.52 g/mol, XLogP of 2.10, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-[5-(4-methylsulfonylphenyl)-1,3-oxazol-2-yl]propanoylamino]-N-propan-2-ylbutanamide is sourced from PubChem (CID 97318101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).