tert-butyl 3-amino-4-oxo-4-(2-phenylethylamino)butanoate

C16H24N2O3 — CID 14514034

IUPACtert-butyl 3-amino-4-oxo-4-(2-phenylethylamino)butanoate
SMILESCC(C)(C)OC(=O)CC(N)C(=O)NCCc1ccccc1
InChIInChI=1S/C16H24N2O3/c1-16(2,3)21-14(19)11-13(17)15(20)18-10-9-12-7-5-4-6-8-12/h4-8,13H,9-11,17H2,1-3H3,(H,18,20)
InChIKeyILIRCOBUCYCHDI-UHFFFAOYSA-N
MW292.38 g/mol
LogP1.40
Rot. Bonds6

About tert-butyl 3-amino-4-oxo-4-(2-phenylethylamino)butanoate

tert-butyl 3-amino-4-oxo-4-(2-phenylethylamino)butanoate (PubChem CID 14514034) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is tert-butyl 3-amino-4-oxo-4-(2-phenylethylamino)butanoate.

Molecular Properties

Compound Nametert-butyl 3-amino-4-oxo-4-(2-phenylethylamino)butanoate
PubChem CID14514034
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Nametert-butyl 3-amino-4-oxo-4-(2-phenylethylamino)butanoate
SMILESCC(C)(C)OC(=O)CC(N)C(=O)NCCc1ccccc1
InChIInChI=1S/C16H24N2O3/c1-16(2,3)21-14(19)11-13(17)15(20)18-10-9-12-7-5-4-6-8-12/h4-8,13H,9-11,17H2,1-3H3,(H,18,20)
InChIKeyILIRCOBUCYCHDI-UHFFFAOYSA-N
XLogP1.40
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

butyl (3S)-3-amino-4-oxo-4-(2-phenylethylamino)butanoate
CID 165343799
tert-butyl (3S)-3-amino-4-anilino-4-oxobutanoate
CID 54337711
5-O-tert-butyl 1-O-methyl 2-(2-phenylethyl)-3-[2-(4-phenylphenyl)ethylcarbamoyl]pentanedioate
CID 69209468
4-O-tert-butyl 1-O-methyl 2-(2-phenylethyl)butanedioate
CID 57301748
tert-butyl (3R)-3-benzyl-4-oxo-4-[[2-oxo-2-[2-oxo-2-(2-phenylethylamino)ethoxy]ethyl]amino]butanoate
CID 58406255
tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157
tert-butyl 4-oxo-4-(2-phenylethylamino)butanoate
CID 106706933
ditert-butyl 2-(2-phenylethyl)butanedioate
CID 57202086
tert-butyl (3R)-3-amino-4-oxo-4-[[(1R)-1-phenylethyl]amino]butanoate
CID 167312578
(2S)-2-amino-3-phenyl-N-(2-phenylethyl)propanamide;hydrochloride
CID 21308260
tert-butyl 4-amino-5-(benzylamino)-5-oxopentanoate
CID 67334815
tert-butyl N-[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate
CID 14136105

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-4-oxo-4-(2-phenylethylamino)butanoate?
The IUPAC name of tert-butyl 3-amino-4-oxo-4-(2-phenylethylamino)butanoate (CID 14514034) is tert-butyl 3-amino-4-oxo-4-(2-phenylethylamino)butanoate.
What is the SMILES notation for tert-butyl 3-amino-4-oxo-4-(2-phenylethylamino)butanoate?
The canonical SMILES for tert-butyl 3-amino-4-oxo-4-(2-phenylethylamino)butanoate is CC(C)(C)OC(=O)CC(N)C(=O)NCCc1ccccc1.
What is the InChIKey of tert-butyl 3-amino-4-oxo-4-(2-phenylethylamino)butanoate?
The InChIKey is ILIRCOBUCYCHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-16(2,3)21-14(19)11-13(17)15(20)18-10-9-12-7-5-4-6-8-12/h4-8,13H,9-11,17H2,1-3H3,(H,18,20).
What are the key properties of tert-butyl 3-amino-4-oxo-4-(2-phenylethylamino)butanoate?
tert-butyl 3-amino-4-oxo-4-(2-phenylethylamino)butanoate has a molecular weight of 292.38 g/mol, XLogP of 1.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-amino-4-oxo-4-(2-phenylethylamino)butanoate is sourced from PubChem (CID 14514034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).