[(3R)-3-cyano-4-imino-2-oxopentyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate

C18H20FN3O4 — CID 9363417

IUPAC[(3R)-3-cyano-4-imino-2-oxopentyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
SMILES[H]/N=C(\C)[C@H](C#N)C(=O)COC(=O)[C@@H](NC(=O)c1ccc(F)cc1)C(C)C
InChIInChI=1S/C18H20FN3O4/c1-10(2)16(22-17(24)12-4-6-13(19)7-5-12)18(25)26-9-15(23)14(8-20)11(3)21/h4-7,10,14,16,21H,9H2,1-3H3,(H,22,24)/b21-11+/t14-,16-/m0/s1
InChIKeyCOHQCAJFRCEIHV-OPBOMBAJSA-N
MW361.37 g/mol
LogP1.87
Rot. Bonds8

About [(3R)-3-cyano-4-imino-2-oxopentyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate

[(3R)-3-cyano-4-imino-2-oxopentyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate (PubChem CID 9363417) has the molecular formula C18H20FN3O4 and a molecular weight of 361.37 g/mol. Its IUPAC name is [(3R)-3-cyano-4-imino-2-oxopentyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[(3R)-3-cyano-4-imino-2-oxopentyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
PubChem CID9363417
Molecular FormulaC18H20FN3O4
Molecular Weight361.37 g/mol
Exact Mass361.14
IUPAC Name[(3R)-3-cyano-4-imino-2-oxopentyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
SMILES[H]/N=C(\C)[C@H](C#N)C(=O)COC(=O)[C@@H](NC(=O)c1ccc(F)cc1)C(C)C
InChIInChI=1S/C18H20FN3O4/c1-10(2)16(22-17(24)12-4-6-13(19)7-5-12)18(25)26-9-15(23)14(8-20)11(3)21/h4-7,10,14,16,21H,9H2,1-3H3,(H,22,24)/b21-11+/t14-,16-/m0/s1
InChIKeyCOHQCAJFRCEIHV-OPBOMBAJSA-N
XLogP1.87
TPSA120.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.37
LogP ≤ 51.87
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) 2-(4-fluorophenyl)acetate
CID 7932944
[2-(tert-butylamino)-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
CID 9491978
[(3R)-3-cyano-4-imino-2-oxopentyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133261
[2-(cyclopropylamino)-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
CID 9491965
(3-cyano-4-imino-2-oxopentyl) 3-[(4-chlorobenzoyl)amino]propanoate
CID 7827117
(3-cyano-4-imino-2-oxopentyl) 3-[(4-tert-butylbenzoyl)amino]propanoate
CID 7827771
(2-oxo-2-piperidin-1-ylethyl) (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
CID 7442541
[2-(3-methylanilino)-2-oxoethyl] 2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
CID 78605042
[2-(2-acetylanilino)-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
CID 9491985
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 29377218
(4-acetylphenyl) (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
CID 9138527
(4-fluorophenyl)methyl (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
CID 7564642

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-cyano-4-imino-2-oxopentyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of [(3R)-3-cyano-4-imino-2-oxopentyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate (CID 9363417) is [(3R)-3-cyano-4-imino-2-oxopentyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for [(3R)-3-cyano-4-imino-2-oxopentyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for [(3R)-3-cyano-4-imino-2-oxopentyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate is [H]/N=C(\C)[C@H](C#N)C(=O)COC(=O)[C@@H](NC(=O)c1ccc(F)cc1)C(C)C.
What is the InChIKey of [(3R)-3-cyano-4-imino-2-oxopentyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate?
The InChIKey is COHQCAJFRCEIHV-OPBOMBAJSA-N. The full InChI is InChI=1S/C18H20FN3O4/c1-10(2)16(22-17(24)12-4-6-13(19)7-5-12)18(25)26-9-15(23)14(8-20)11(3)21/h4-7,10,14,16,21H,9H2,1-3H3,(H,22,24)/b21-11+/t14-,16-/m0/s1.
What are the key properties of [(3R)-3-cyano-4-imino-2-oxopentyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate?
[(3R)-3-cyano-4-imino-2-oxopentyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate has a molecular weight of 361.37 g/mol, XLogP of 1.87, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-cyano-4-imino-2-oxopentyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 9363417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).