tert-butyl 2-[[2-amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoyl]amino]acetate;propane

C19H30ClN3O4 — CID 145273558

IUPACtert-butyl 2-[[2-amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoyl]amino]acetate;propane
SMILESCC(C)(C)OC(=O)CNC(=O)C(N)CC(=O)c1ccc(Cl)cc1N.CCC
InChIInChI=1S/C16H22ClN3O4.C3H8/c1-16(2,3)24-14(22)8-20-15(23)12(19)7-13(21)10-5-4-9(17)6-11(10)18;1-3-2/h4-6,12H,7-8,18-19H2,1-3H3,(H,20,23);3H2,1-2H3
InChIKeyUUOADLITSRDVSE-UHFFFAOYSA-N
MW399.92 g/mol
LogP2.70
Rot. Bonds6

About tert-butyl 2-[[2-amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoyl]amino]acetate;propane

tert-butyl 2-[[2-amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoyl]amino]acetate;propane (PubChem CID 145273558) has the molecular formula C19H30ClN3O4 and a molecular weight of 399.92 g/mol. Its IUPAC name is tert-butyl 2-[[2-amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoyl]amino]acetate;propane.

Molecular Properties

Compound Nametert-butyl 2-[[2-amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoyl]amino]acetate;propane
PubChem CID145273558
Molecular FormulaC19H30ClN3O4
Molecular Weight399.92 g/mol
Exact Mass399.19
IUPAC Nametert-butyl 2-[[2-amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoyl]amino]acetate;propane
SMILESCC(C)(C)OC(=O)CNC(=O)C(N)CC(=O)c1ccc(Cl)cc1N.CCC
InChIInChI=1S/C16H22ClN3O4.C3H8/c1-16(2,3)24-14(22)8-20-15(23)12(19)7-13(21)10-5-4-9(17)6-11(10)18;1-3-2/h4-6,12H,7-8,18-19H2,1-3H3,(H,20,23);3H2,1-2H3
InChIKeyUUOADLITSRDVSE-UHFFFAOYSA-N
XLogP2.70
TPSA124.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.92
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

propyl 2-amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoate
CID 126673392
tert-butyl 2-amino-4-(2,5-dichlorophenyl)-4-oxobutanoate
CID 83226474
2-amino-4-(2-amino-4-chlorophenyl)-N,N-dimethyl-4-oxobutanamide
CID 126673148
tert-butyl (2S)-2-[[3-amino-5-(2-amino-4-chlorophenyl)-5-oxopent-1-en-2-yl]amino]-3-(4-hydroxyphenyl)propanoate
CID 126694551
octyl 2-amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoate
CID 126673188
1-(2-amino-4-chlorophenyl)-3-methylpentan-1-one
CID 64914013
1-(2-amino-4-chlorophenyl)-4,4-dimethylpentan-1-one
CID 64915000
(2S)-2-amino-4-(2-amino-4-chlorophenyl)-2-deuterio-4-oxobutanoic acid
CID 140931095
tert-butyl (3S)-3-amino-4-[[3-(4-chloro-2-fluorobenzoyl)-4,5-dimethylthiophen-2-yl]amino]-4-oxobutanoate
CID 171071581
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate
CID 8602840
3-amino-1-(2-amino-5-chlorophenyl)butan-1-one
CID 105466420
tert-butyl 2-[[(2R)-2-amino-2-phenylacetyl]amino]acetate
CID 67006160

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoyl]amino]acetate;propane?
The IUPAC name of tert-butyl 2-[[2-amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoyl]amino]acetate;propane (CID 145273558) is tert-butyl 2-[[2-amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoyl]amino]acetate;propane.
What is the SMILES notation for tert-butyl 2-[[2-amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoyl]amino]acetate;propane?
The canonical SMILES for tert-butyl 2-[[2-amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoyl]amino]acetate;propane is CC(C)(C)OC(=O)CNC(=O)C(N)CC(=O)c1ccc(Cl)cc1N.CCC.
What is the InChIKey of tert-butyl 2-[[2-amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoyl]amino]acetate;propane?
The InChIKey is UUOADLITSRDVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O4.C3H8/c1-16(2,3)24-14(22)8-20-15(23)12(19)7-13(21)10-5-4-9(17)6-11(10)18;1-3-2/h4-6,12H,7-8,18-19H2,1-3H3,(H,20,23);3H2,1-2H3.
What are the key properties of tert-butyl 2-[[2-amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoyl]amino]acetate;propane?
tert-butyl 2-[[2-amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoyl]amino]acetate;propane has a molecular weight of 399.92 g/mol, XLogP of 2.70, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoyl]amino]acetate;propane is sourced from PubChem (CID 145273558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).