[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-[(4-chlorobenzoyl)amino]propanoate

C20H18ClN3O4 — CID 7827276

IUPAC[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-[(4-chlorobenzoyl)amino]propanoate
SMILESC[C@@H](OC(=O)CCNC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C20H18ClN3O4/c1-13(19(26)24-17-8-2-14(12-22)3-9-17)28-18(25)10-11-23-20(27)15-4-6-16(21)7-5-15/h2-9,13H,10-11H2,1H3,(H,23,27)(H,24,26)/t13-/m1/s1
InChIKeyNCHUGQUUBNKDOO-CYBMUJFWSA-N
MW399.83 g/mol
LogP2.90
Rot. Bonds7

About [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-[(4-chlorobenzoyl)amino]propanoate

[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-[(4-chlorobenzoyl)amino]propanoate (PubChem CID 7827276) has the molecular formula C20H18ClN3O4 and a molecular weight of 399.83 g/mol. Its IUPAC name is [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-[(4-chlorobenzoyl)amino]propanoate.

Molecular Properties

Compound Name[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-[(4-chlorobenzoyl)amino]propanoate
PubChem CID7827276
Molecular FormulaC20H18ClN3O4
Molecular Weight399.83 g/mol
Exact Mass399.10
IUPAC Name[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-[(4-chlorobenzoyl)amino]propanoate
SMILESC[C@@H](OC(=O)CCNC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C20H18ClN3O4/c1-13(19(26)24-17-8-2-14(12-22)3-9-17)28-18(25)10-11-23-20(27)15-4-6-16(21)7-5-15/h2-9,13H,10-11H2,1H3,(H,23,27)(H,24,26)/t13-/m1/s1
InChIKeyNCHUGQUUBNKDOO-CYBMUJFWSA-N
XLogP2.90
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.83
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-[(4-chlorobenzoyl)amino]propanoate with MolForge

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Related Compounds

[(2R)-1-anilino-1-oxopropan-2-yl] 3-[(4-chlorobenzoyl)amino]propanoate
CID 7827234
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-methylpentanoate
CID 7848231
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-methylpentanoate
CID 7848233
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(furan-2-carbonylamino)propanoate
CID 7909111
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-benzamidoacetate
CID 7783255
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-[(4-chlorobenzoyl)amino]propanoate
CID 8522923
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(carbamoylamino)butanoate
CID 52532702
4-chloro-N-[(2R,3R)-1-(4-cyanoanilino)-3-methyl-1-oxopentan-2-yl]benzamide
CID 2523193
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 7750903
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[(4-fluorobenzoyl)amino]acetate
CID 7877892
[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 3-(thiophene-3-carbonylamino)propanoate
CID 55425089
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-[(4-chlorobenzoyl)amino]propanoate
CID 8841611

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-[(4-chlorobenzoyl)amino]propanoate?
The IUPAC name of [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-[(4-chlorobenzoyl)amino]propanoate (CID 7827276) is [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-[(4-chlorobenzoyl)amino]propanoate.
What is the SMILES notation for [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-[(4-chlorobenzoyl)amino]propanoate?
The canonical SMILES for [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-[(4-chlorobenzoyl)amino]propanoate is C[C@@H](OC(=O)CCNC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(C#N)cc1.
What is the InChIKey of [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-[(4-chlorobenzoyl)amino]propanoate?
The InChIKey is NCHUGQUUBNKDOO-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H18ClN3O4/c1-13(19(26)24-17-8-2-14(12-22)3-9-17)28-18(25)10-11-23-20(27)15-4-6-16(21)7-5-15/h2-9,13H,10-11H2,1H3,(H,23,27)(H,24,26)/t13-/m1/s1.
What are the key properties of [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-[(4-chlorobenzoyl)amino]propanoate?
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-[(4-chlorobenzoyl)amino]propanoate has a molecular weight of 399.83 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-[(4-chlorobenzoyl)amino]propanoate is sourced from PubChem (CID 7827276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).