(3-cyano-4-imino-2-oxopentyl) 3-[(4-tert-butylbenzoyl)amino]propanoate

C20H25N3O4 — CID 7827771

IUPAC(3-cyano-4-imino-2-oxopentyl) 3-[(4-tert-butylbenzoyl)amino]propanoate
SMILES[H]/N=C(\C)C(C#N)C(=O)COC(=O)CCNC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H25N3O4/c1-13(22)16(11-21)17(24)12-27-18(25)9-10-23-19(26)14-5-7-15(8-6-14)20(2,3)4/h5-8,16,22H,9-10,12H2,1-4H3,(H,23,26)/b22-13+
InChIKeyYZMOWQKYWXWHSM-LPYMAVHISA-N
MW371.44 g/mol
LogP2.40
Rot. Bonds8

About (3-cyano-4-imino-2-oxopentyl) 3-[(4-tert-butylbenzoyl)amino]propanoate

(3-cyano-4-imino-2-oxopentyl) 3-[(4-tert-butylbenzoyl)amino]propanoate (PubChem CID 7827771) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is (3-cyano-4-imino-2-oxopentyl) 3-[(4-tert-butylbenzoyl)amino]propanoate.

Molecular Properties

Compound Name(3-cyano-4-imino-2-oxopentyl) 3-[(4-tert-butylbenzoyl)amino]propanoate
PubChem CID7827771
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Name(3-cyano-4-imino-2-oxopentyl) 3-[(4-tert-butylbenzoyl)amino]propanoate
SMILES[H]/N=C(\C)C(C#N)C(=O)COC(=O)CCNC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H25N3O4/c1-13(22)16(11-21)17(24)12-27-18(25)9-10-23-19(26)14-5-7-15(8-6-14)20(2,3)4/h5-8,16,22H,9-10,12H2,1-4H3,(H,23,26)/b22-13+
InChIKeyYZMOWQKYWXWHSM-LPYMAVHISA-N
XLogP2.40
TPSA120.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(3-cyano-4-imino-2-oxopentyl) 3-[(4-chlorobenzoyl)amino]propanoate
CID 7827117
[2-(2-cyanoethylamino)-2-oxoethyl] 3-[(4-tert-butylbenzoyl)amino]propanoate
CID 7827758
[2-[di(propan-2-yl)amino]-2-oxoethyl] 3-[(4-tert-butylbenzoyl)amino]propanoate
CID 7827795
[2-(4-chlorophenyl)-2-oxoethyl] 3-[(4-tert-butylbenzoyl)amino]propanoate
CID 7827856
(4-cyanophenyl)methyl 3-[(4-tert-butylbenzoyl)amino]propanoate
CID 7827849
[(3R)-3-cyano-4-imino-2-oxopentyl] 2-(4-propanoylphenoxy)acetate
CID 7855040
[(3R)-3-cyano-4-imino-2-oxopentyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
CID 9363417
(3-cyano-4-imino-2-oxopentyl) 2-(4-fluorophenyl)acetate
CID 7932944
[(3R)-3-cyano-4-imino-2-oxopentyl] 2-(3,4-dimethylphenoxy)acetate
CID 7988052
[(3S)-3-cyano-4-imino-2-oxopentyl] 2-(2-methylphenyl)sulfanylacetate
CID 7152392
(3-cyano-4-imino-2-oxopentyl) 2-(2-methoxyphenoxy)acetate
CID 7762052
(3-cyano-4-imino-2-oxopentyl) 3,5-ditert-butyl-2-hydroxybenzoate
CID 7826639

Frequently Asked Questions

What is the IUPAC name of (3-cyano-4-imino-2-oxopentyl) 3-[(4-tert-butylbenzoyl)amino]propanoate?
The IUPAC name of (3-cyano-4-imino-2-oxopentyl) 3-[(4-tert-butylbenzoyl)amino]propanoate (CID 7827771) is (3-cyano-4-imino-2-oxopentyl) 3-[(4-tert-butylbenzoyl)amino]propanoate.
What is the SMILES notation for (3-cyano-4-imino-2-oxopentyl) 3-[(4-tert-butylbenzoyl)amino]propanoate?
The canonical SMILES for (3-cyano-4-imino-2-oxopentyl) 3-[(4-tert-butylbenzoyl)amino]propanoate is [H]/N=C(\C)C(C#N)C(=O)COC(=O)CCNC(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of (3-cyano-4-imino-2-oxopentyl) 3-[(4-tert-butylbenzoyl)amino]propanoate?
The InChIKey is YZMOWQKYWXWHSM-LPYMAVHISA-N. The full InChI is InChI=1S/C20H25N3O4/c1-13(22)16(11-21)17(24)12-27-18(25)9-10-23-19(26)14-5-7-15(8-6-14)20(2,3)4/h5-8,16,22H,9-10,12H2,1-4H3,(H,23,26)/b22-13+.
What are the key properties of (3-cyano-4-imino-2-oxopentyl) 3-[(4-tert-butylbenzoyl)amino]propanoate?
(3-cyano-4-imino-2-oxopentyl) 3-[(4-tert-butylbenzoyl)amino]propanoate has a molecular weight of 371.44 g/mol, XLogP of 2.40, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-4-imino-2-oxopentyl) 3-[(4-tert-butylbenzoyl)amino]propanoate is sourced from PubChem (CID 7827771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).