tert-butyl 4-oxo-4-(1-phenylpropan-2-ylamino)butanoate

C17H25NO3 — CID 106707409

IUPACtert-butyl 4-oxo-4-(1-phenylpropan-2-ylamino)butanoate
SMILESCC(Cc1ccccc1)NC(=O)CCC(=O)OC(C)(C)C
InChIInChI=1S/C17H25NO3/c1-13(12-14-8-6-5-7-9-14)18-15(19)10-11-16(20)21-17(2,3)4/h5-9,13H,10-12H2,1-4H3,(H,18,19)
InChIKeyOIVQAWKYMDUVFL-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.86
Rot. Bonds6

About tert-butyl 4-oxo-4-(1-phenylpropan-2-ylamino)butanoate

tert-butyl 4-oxo-4-(1-phenylpropan-2-ylamino)butanoate (PubChem CID 106707409) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is tert-butyl 4-oxo-4-(1-phenylpropan-2-ylamino)butanoate.

Molecular Properties

Compound Nametert-butyl 4-oxo-4-(1-phenylpropan-2-ylamino)butanoate
PubChem CID106707409
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Nametert-butyl 4-oxo-4-(1-phenylpropan-2-ylamino)butanoate
SMILESCC(Cc1ccccc1)NC(=O)CCC(=O)OC(C)(C)C
InChIInChI=1S/C17H25NO3/c1-13(12-14-8-6-5-7-9-14)18-15(19)10-11-16(20)21-17(2,3)4/h5-9,13H,10-12H2,1-4H3,(H,18,19)
InChIKeyOIVQAWKYMDUVFL-UHFFFAOYSA-N
XLogP2.86
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 4-oxo-4-(1-phenylpropan-2-ylamino)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-[(1-amino-2-phenylethyl)amino]-4-oxobutanoate
CID 174616268
2-[(2-methylpropan-2-yl)oxy]-N-(1-phenylpropan-2-yl)acetamide
CID 112605295
3-chloro-N-(1-phenylpropan-2-yl)propanamide
CID 3550913
(2S)-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3-phenylpropanoic acid
CID 10708863
N-[(2S)-1-phenylpropan-2-yl]propanamide
CID 102304952
5-oxo-5-(1-phenylpropan-2-ylamino)pentanoic acid
CID 54852739
tert-butyl 4-oxo-4-(2-phenylethylamino)butanoate
CID 106706933
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(1-phenylpropan-2-ylamino)propan-2-yl]carbamate
CID 148813145
2-hydroxy-N-(1-phenylpropan-2-yl)acetamide
CID 163342933
tert-butyl 4-[[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-phenylethyl]amino]-4-oxobutanoate
CID 141339163
tert-butyl 4-[4-(furan-2-yl)butan-2-ylamino]-4-oxobutanoate
CID 106707217
N-[(2S)-1-phenylpropan-2-yl]heptanamide
CID 102304960

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-oxo-4-(1-phenylpropan-2-ylamino)butanoate?
The IUPAC name of tert-butyl 4-oxo-4-(1-phenylpropan-2-ylamino)butanoate (CID 106707409) is tert-butyl 4-oxo-4-(1-phenylpropan-2-ylamino)butanoate.
What is the SMILES notation for tert-butyl 4-oxo-4-(1-phenylpropan-2-ylamino)butanoate?
The canonical SMILES for tert-butyl 4-oxo-4-(1-phenylpropan-2-ylamino)butanoate is CC(Cc1ccccc1)NC(=O)CCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-oxo-4-(1-phenylpropan-2-ylamino)butanoate?
The InChIKey is OIVQAWKYMDUVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-13(12-14-8-6-5-7-9-14)18-15(19)10-11-16(20)21-17(2,3)4/h5-9,13H,10-12H2,1-4H3,(H,18,19).
What are the key properties of tert-butyl 4-oxo-4-(1-phenylpropan-2-ylamino)butanoate?
tert-butyl 4-oxo-4-(1-phenylpropan-2-ylamino)butanoate has a molecular weight of 291.39 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-oxo-4-(1-phenylpropan-2-ylamino)butanoate is sourced from PubChem (CID 106707409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).