tert-butyl N-[(2R)-4-amino-1-(2-aminoanilino)-1,4-dioxobutan-2-yl]carbamate

C15H22N4O4 — CID 162387350

IUPACtert-butyl N-[(2R)-4-amino-1-(2-aminoanilino)-1,4-dioxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CC(N)=O)C(=O)Nc1ccccc1N
InChIInChI=1S/C15H22N4O4/c1-15(2,3)23-14(22)19-11(8-12(17)20)13(21)18-10-7-5-4-6-9(10)16/h4-7,11H,8,16H2,1-3H3,(H2,17,20)(H,18,21)(H,19,22)/t11-/m1/s1
InChIKeyBGDIXLQVYPASEX-LLVKDONJSA-N
MW322.37 g/mol
LogP0.98
Rot. Bonds5

About tert-butyl N-[(2R)-4-amino-1-(2-aminoanilino)-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[(2R)-4-amino-1-(2-aminoanilino)-1,4-dioxobutan-2-yl]carbamate (PubChem CID 162387350) has the molecular formula C15H22N4O4 and a molecular weight of 322.37 g/mol. Its IUPAC name is tert-butyl N-[(2R)-4-amino-1-(2-aminoanilino)-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-4-amino-1-(2-aminoanilino)-1,4-dioxobutan-2-yl]carbamate
PubChem CID162387350
Molecular FormulaC15H22N4O4
Molecular Weight322.37 g/mol
Exact Mass322.16
IUPAC Nametert-butyl N-[(2R)-4-amino-1-(2-aminoanilino)-1,4-dioxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CC(N)=O)C(=O)Nc1ccccc1N
InChIInChI=1S/C15H22N4O4/c1-15(2,3)23-14(22)19-11(8-12(17)20)13(21)18-10-7-5-4-6-9(10)16/h4-7,11H,8,16H2,1-3H3,(H2,17,20)(H,18,21)(H,19,22)/t11-/m1/s1
InChIKeyBGDIXLQVYPASEX-LLVKDONJSA-N
XLogP0.98
TPSA136.54 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 50.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-(2-carbamoylanilino)-1-oxobutan-2-yl]carbamate
CID 123620758
2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]benzoic acid
CID 130431957
tert-butyl N-[(2S)-1-(2-amino-5-chloroanilino)-3-methoxy-1-oxopropan-2-yl]carbamate
CID 67048338
4-amino-2-[(2-aminophenyl)carbamoylamino]-4-oxobutanoic acid
CID 61404827
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]benzoic acid
CID 123748568
(3R)-4-(5-amino-2-methylanilino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 126510981
benzyl N-[4-amino-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1,4-dioxobutan-2-yl]carbamate
CID 71436679
tert-butyl N-[4-amino-1-[tert-butyl-[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18052455
tert-butyl N-[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]carbamate
CID 7034344
tert-butyl N-[4-amino-1-[2-hydroxyethyl-[2-(2-methylanilino)-2-oxo-1-phenylethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18051000
tert-butyl N-[1-oxo-3-phenyl-1-(2-propan-2-ylanilino)propan-2-yl]carbamate
CID 134100809
tert-butyl N-[4-amino-1-[tert-butyl-[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18052440

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-4-amino-1-(2-aminoanilino)-1,4-dioxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-4-amino-1-(2-aminoanilino)-1,4-dioxobutan-2-yl]carbamate (CID 162387350) is tert-butyl N-[(2R)-4-amino-1-(2-aminoanilino)-1,4-dioxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-4-amino-1-(2-aminoanilino)-1,4-dioxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-4-amino-1-(2-aminoanilino)-1,4-dioxobutan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](CC(N)=O)C(=O)Nc1ccccc1N.
What is the InChIKey of tert-butyl N-[(2R)-4-amino-1-(2-aminoanilino)-1,4-dioxobutan-2-yl]carbamate?
The InChIKey is BGDIXLQVYPASEX-LLVKDONJSA-N. The full InChI is InChI=1S/C15H22N4O4/c1-15(2,3)23-14(22)19-11(8-12(17)20)13(21)18-10-7-5-4-6-9(10)16/h4-7,11H,8,16H2,1-3H3,(H2,17,20)(H,18,21)(H,19,22)/t11-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-4-amino-1-(2-aminoanilino)-1,4-dioxobutan-2-yl]carbamate?
tert-butyl N-[(2R)-4-amino-1-(2-aminoanilino)-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 322.37 g/mol, XLogP of 0.98, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-4-amino-1-(2-aminoanilino)-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 162387350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).