tert-butyl 4-[(1-amino-2-phenylethyl)amino]-4-oxobutanoate

C16H24N2O3 — CID 174616268

IUPACtert-butyl 4-[(1-amino-2-phenylethyl)amino]-4-oxobutanoate
SMILESCC(C)(C)OC(=O)CCC(=O)NC(N)Cc1ccccc1
InChIInChI=1S/C16H24N2O3/c1-16(2,3)21-15(20)10-9-14(19)18-13(17)11-12-7-5-4-6-8-12/h4-8,13H,9-11,17H2,1-3H3,(H,18,19)
InChIKeyIMVJGJDEZODVRT-UHFFFAOYSA-N
MW292.38 g/mol
LogP1.75
Rot. Bonds6

About tert-butyl 4-[(1-amino-2-phenylethyl)amino]-4-oxobutanoate

tert-butyl 4-[(1-amino-2-phenylethyl)amino]-4-oxobutanoate (PubChem CID 174616268) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is tert-butyl 4-[(1-amino-2-phenylethyl)amino]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 4-[(1-amino-2-phenylethyl)amino]-4-oxobutanoate
PubChem CID174616268
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Nametert-butyl 4-[(1-amino-2-phenylethyl)amino]-4-oxobutanoate
SMILESCC(C)(C)OC(=O)CCC(=O)NC(N)Cc1ccccc1
InChIInChI=1S/C16H24N2O3/c1-16(2,3)21-15(20)10-9-14(19)18-13(17)11-12-7-5-4-6-8-12/h4-8,13H,9-11,17H2,1-3H3,(H,18,19)
InChIKeyIMVJGJDEZODVRT-UHFFFAOYSA-N
XLogP1.75
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 ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-oxo-4-(1-phenylpropan-2-ylamino)butanoate
CID 106707409
tert-butyl 4-oxo-4-(2-phenylethylamino)butanoate
CID 106706933
tert-butyl 4-[[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-phenylethyl]amino]-4-oxobutanoate
CID 141339163
(2S)-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3-phenylpropanoic acid
CID 10708863
tert-butyl 2-acetamido-3-phenylpropanoate
CID 70959830
tert-butyl 2-[(2-amino-3-phenylpropyl)amino]acetate
CID 143401846
tert-butyl 4-oxo-5-phenylpentanoate
CID 119056831
4-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-1-(4-phenylphenyl)butan-2-yl]amino]-4-oxobutanoic acid
CID 59607891
ditert-butyl (2S)-2-benzylbutanedioate
CID 148503318
1-O-benzyl 5-O-tert-butyl 2-aminopentanedioate;hydrochloride
CID 118797500
tert-butyl 4-amino-5-(benzylamino)-5-oxopentanoate
CID 67334815
tert-butyl (2R)-3-amino-2-hydroxy-4-phenylbutanoate
CID 68838007

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1-amino-2-phenylethyl)amino]-4-oxobutanoate?
The IUPAC name of tert-butyl 4-[(1-amino-2-phenylethyl)amino]-4-oxobutanoate (CID 174616268) is tert-butyl 4-[(1-amino-2-phenylethyl)amino]-4-oxobutanoate.
What is the SMILES notation for tert-butyl 4-[(1-amino-2-phenylethyl)amino]-4-oxobutanoate?
The canonical SMILES for tert-butyl 4-[(1-amino-2-phenylethyl)amino]-4-oxobutanoate is CC(C)(C)OC(=O)CCC(=O)NC(N)Cc1ccccc1.
What is the InChIKey of tert-butyl 4-[(1-amino-2-phenylethyl)amino]-4-oxobutanoate?
The InChIKey is IMVJGJDEZODVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-16(2,3)21-15(20)10-9-14(19)18-13(17)11-12-7-5-4-6-8-12/h4-8,13H,9-11,17H2,1-3H3,(H,18,19).
What are the key properties of tert-butyl 4-[(1-amino-2-phenylethyl)amino]-4-oxobutanoate?
tert-butyl 4-[(1-amino-2-phenylethyl)amino]-4-oxobutanoate has a molecular weight of 292.38 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(1-amino-2-phenylethyl)amino]-4-oxobutanoate is sourced from PubChem (CID 174616268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).