[4-[(Z)-2,3-diamino-3-oxoprop-1-enyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate

C21H30N2O5 — CID 163437891

IUPAC[4-[(Z)-2,3-diamino-3-oxoprop-1-enyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate
SMILESCC(C)(C)CC(=O)Oc1ccc(/C=C(\N)C(N)=O)cc1OC(=O)CC(C)(C)C
InChIInChI=1S/C21H30N2O5/c1-20(2,3)11-17(24)27-15-8-7-13(9-14(22)19(23)26)10-16(15)28-18(25)12-21(4,5)6/h7-10H,11-12,22H2,1-6H3,(H2,23,26)/b14-9-
InChIKeyAWBDJTQFGYNADA-ZROIWOOFSA-N
MW390.48 g/mol
LogP3.15
Rot. Bonds6

About [4-[(Z)-2,3-diamino-3-oxoprop-1-enyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate

[4-[(Z)-2,3-diamino-3-oxoprop-1-enyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate (PubChem CID 163437891) has the molecular formula C21H30N2O5 and a molecular weight of 390.48 g/mol. Its IUPAC name is [4-[(Z)-2,3-diamino-3-oxoprop-1-enyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate.

Molecular Properties

Compound Name[4-[(Z)-2,3-diamino-3-oxoprop-1-enyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate
PubChem CID163437891
Molecular FormulaC21H30N2O5
Molecular Weight390.48 g/mol
Exact Mass390.22
IUPAC Name[4-[(Z)-2,3-diamino-3-oxoprop-1-enyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate
SMILESCC(C)(C)CC(=O)Oc1ccc(/C=C(\N)C(N)=O)cc1OC(=O)CC(C)(C)C
InChIInChI=1S/C21H30N2O5/c1-20(2,3)11-17(24)27-15-8-7-13(9-14(22)19(23)26)10-16(15)28-18(25)12-21(4,5)6/h7-10H,11-12,22H2,1-6H3,(H2,23,26)/b14-9-
InChIKeyAWBDJTQFGYNADA-ZROIWOOFSA-N
XLogP3.15
TPSA121.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-acetyloxyphenyl) 3,3-dimethylbutanoate
CID 90024307
[2-(3,3-dimethylbutanoyloxy)-4-[1-hydroxy-2-(methylamino)propyl]phenyl] 3,3-dimethylbutanoate
CID 70463268
[4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate
CID 90679687
[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-methoxyacetate
CID 19184446
(2-methylphenyl) 3,3-dimethylbutanoate
CID 78776850
(2,4,5-trifluorophenyl) 3,3-dimethylbutanoate
CID 174820218
[4-[(2S)-2-amino-3-[(2S)-2-(3,3-dimethylbutanoyloxy)propoxy]-3-oxopropyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate
CID 91018229
(2S)-2-amino-3-[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]-5-(3,3-dimethylbutanoyloxy)-4-methylpentanoic acid
CID 66943055
[2-chloro-4-(trifluoromethyl)phenyl] 3,3-dimethylbutanoate
CID 90868666
[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(2-tert-butylphenoxy)acetate
CID 19179927
(4-bromo-2-cyanophenyl) 3,3-dimethylbutanoate
CID 90986250
(5-formyl-2-methoxyphenyl) 2-chloroacetate
CID 592476

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-2,3-diamino-3-oxoprop-1-enyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate?
The IUPAC name of [4-[(Z)-2,3-diamino-3-oxoprop-1-enyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate (CID 163437891) is [4-[(Z)-2,3-diamino-3-oxoprop-1-enyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate.
What is the SMILES notation for [4-[(Z)-2,3-diamino-3-oxoprop-1-enyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate?
The canonical SMILES for [4-[(Z)-2,3-diamino-3-oxoprop-1-enyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate is CC(C)(C)CC(=O)Oc1ccc(/C=C(\N)C(N)=O)cc1OC(=O)CC(C)(C)C.
What is the InChIKey of [4-[(Z)-2,3-diamino-3-oxoprop-1-enyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate?
The InChIKey is AWBDJTQFGYNADA-ZROIWOOFSA-N. The full InChI is InChI=1S/C21H30N2O5/c1-20(2,3)11-17(24)27-15-8-7-13(9-14(22)19(23)26)10-16(15)28-18(25)12-21(4,5)6/h7-10H,11-12,22H2,1-6H3,(H2,23,26)/b14-9-.
What are the key properties of [4-[(Z)-2,3-diamino-3-oxoprop-1-enyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate?
[4-[(Z)-2,3-diamino-3-oxoprop-1-enyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate has a molecular weight of 390.48 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-2,3-diamino-3-oxoprop-1-enyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate is sourced from PubChem (CID 163437891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).