[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(4-cyanophenoxy)acetate

C22H24N2O4 — CID 7843086

IUPAC[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(4-cyanophenoxy)acetate
SMILESC[C@H](OC(=O)COc1ccc(C#N)cc1)C(=O)N[C@@H](C)CCc1ccccc1
InChIInChI=1S/C22H24N2O4/c1-16(8-9-18-6-4-3-5-7-18)24-22(26)17(2)28-21(25)15-27-20-12-10-19(14-23)11-13-20/h3-7,10-13,16-17H,8-9,15H2,1-2H3,(H,24,26)/t16-,17-/m0/s1
InChIKeyXRWFRTPXRKLUMN-IRXDYDNUSA-N
MW380.44 g/mol
LogP3.01
Rot. Bonds9

About [(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(4-cyanophenoxy)acetate

[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(4-cyanophenoxy)acetate (PubChem CID 7843086) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(4-cyanophenoxy)acetate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(4-cyanophenoxy)acetate
PubChem CID7843086
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(4-cyanophenoxy)acetate
SMILESC[C@H](OC(=O)COc1ccc(C#N)cc1)C(=O)N[C@@H](C)CCc1ccccc1
InChIInChI=1S/C22H24N2O4/c1-16(8-9-18-6-4-3-5-7-18)24-22(26)17(2)28-21(25)15-27-20-12-10-19(14-23)11-13-20/h3-7,10-13,16-17H,8-9,15H2,1-2H3,(H,24,26)/t16-,17-/m0/s1
InChIKeyXRWFRTPXRKLUMN-IRXDYDNUSA-N
XLogP3.01
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(4-cyanophenoxy)acetate with MolForge

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Related Compounds

[(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(4-ethoxyphenoxy)acetate
CID 7273902
2-(4-cyanophenoxy)-N-(4-phenylbutan-2-yl)acetamide
CID 3593728
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-(4-cyanophenoxy)acetate
CID 2078238
[(2R)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-(4-cyanophenoxy)acetate
CID 26476872
[(2R)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-[(4-ethoxybenzoyl)amino]acetate
CID 7899514
[(1R)-1-phenylethyl] 2-(4-cyanophenoxy)acetate
CID 9140873
[(2R)-1-amino-1-oxopropan-2-yl] 2-(4-cyanophenoxy)acetate
CID 9141078
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-cyanophenoxy)acetate
CID 7843093
[(2S)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 2-(4-cyanophenoxy)acetate
CID 41319913
[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 2-(4-methylphenoxy)acetate
CID 95795801
(2R)-2-phenoxy-N-[(2S)-4-phenylbutan-2-yl]propanamide
CID 807864
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-(4-phenylmethoxyphenoxy)acetate
CID 7839751

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(4-cyanophenoxy)acetate?
The IUPAC name of [(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(4-cyanophenoxy)acetate (CID 7843086) is [(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(4-cyanophenoxy)acetate.
What is the SMILES notation for [(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(4-cyanophenoxy)acetate?
The canonical SMILES for [(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(4-cyanophenoxy)acetate is C[C@H](OC(=O)COc1ccc(C#N)cc1)C(=O)N[C@@H](C)CCc1ccccc1.
What is the InChIKey of [(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(4-cyanophenoxy)acetate?
The InChIKey is XRWFRTPXRKLUMN-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-16(8-9-18-6-4-3-5-7-18)24-22(26)17(2)28-21(25)15-27-20-12-10-19(14-23)11-13-20/h3-7,10-13,16-17H,8-9,15H2,1-2H3,(H,24,26)/t16-,17-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(4-cyanophenoxy)acetate?
[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(4-cyanophenoxy)acetate has a molecular weight of 380.44 g/mol, XLogP of 3.01, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(4-cyanophenoxy)acetate is sourced from PubChem (CID 7843086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).