[(2S)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate

C22H24N2O4 — CID 8985720

IUPAC[(2S)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate
SMILESCCC[C@H](NC(=O)[C@H](C)OC(=O)Cc1noc2ccccc12)c1ccccc1
InChIInChI=1S/C22H24N2O4/c1-3-9-18(16-10-5-4-6-11-16)23-22(26)15(2)27-21(25)14-19-17-12-7-8-13-20(17)28-24-19/h4-8,10-13,15,18H,3,9,14H2,1-2H3,(H,23,26)/t15-,18-/m0/s1
InChIKeyWAHFONKYNGLIJL-YJBOKZPZSA-N
MW380.44 g/mol
LogP3.96
Rot. Bonds8

About [(2S)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate

[(2S)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate (PubChem CID 8985720) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate
PubChem CID8985720
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name[(2S)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate
SMILESCCC[C@H](NC(=O)[C@H](C)OC(=O)Cc1noc2ccccc12)c1ccccc1
InChIInChI=1S/C22H24N2O4/c1-3-9-18(16-10-5-4-6-11-16)23-22(26)15(2)27-21(25)14-19-17-12-7-8-13-20(17)28-24-19/h4-8,10-13,15,18H,3,9,14H2,1-2H3,(H,23,26)/t15-,18-/m0/s1
InChIKeyWAHFONKYNGLIJL-YJBOKZPZSA-N
XLogP3.96
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8985731
[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8984432
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8984491
propan-2-yl 3-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-3-phenylpropanoate
CID 51257037
[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8985277
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8984347
[2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate
CID 55404714
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8984522
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8983290
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8984254
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8984178
[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8984725

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate?
The IUPAC name of [(2S)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate (CID 8985720) is [(2S)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate.
What is the SMILES notation for [(2S)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate?
The canonical SMILES for [(2S)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate is CCC[C@H](NC(=O)[C@H](C)OC(=O)Cc1noc2ccccc12)c1ccccc1.
What is the InChIKey of [(2S)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate?
The InChIKey is WAHFONKYNGLIJL-YJBOKZPZSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-3-9-18(16-10-5-4-6-11-16)23-22(26)15(2)27-21(25)14-19-17-12-7-8-13-20(17)28-24-19/h4-8,10-13,15,18H,3,9,14H2,1-2H3,(H,23,26)/t15-,18-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate?
[(2S)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate has a molecular weight of 380.44 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate is sourced from PubChem (CID 8985720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).