tert-butyl 3-phenyl-2-(propan-2-ylamino)propanoate

C16H25NO2 — CID 166781222

IUPACtert-butyl 3-phenyl-2-(propan-2-ylamino)propanoate
SMILESCC(C)NC(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H25NO2/c1-12(2)17-14(15(18)19-16(3,4)5)11-13-9-7-6-8-10-13/h6-10,12,14,17H,11H2,1-5H3
InChIKeyKNDFONPKYZJLJQ-UHFFFAOYSA-N
MW263.38 g/mol
LogP2.94
Rot. Bonds5

About tert-butyl 3-phenyl-2-(propan-2-ylamino)propanoate

tert-butyl 3-phenyl-2-(propan-2-ylamino)propanoate (PubChem CID 166781222) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is tert-butyl 3-phenyl-2-(propan-2-ylamino)propanoate.

Molecular Properties

Compound Nametert-butyl 3-phenyl-2-(propan-2-ylamino)propanoate
PubChem CID166781222
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Nametert-butyl 3-phenyl-2-(propan-2-ylamino)propanoate
SMILESCC(C)NC(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H25NO2/c1-12(2)17-14(15(18)19-16(3,4)5)11-13-9-7-6-8-10-13/h6-10,12,14,17H,11H2,1-5H3
InChIKeyKNDFONPKYZJLJQ-UHFFFAOYSA-N
XLogP2.94
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 3-phenyl-2-(propan-2-ylamino)propanoate 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 (2S)-3-phenyl-2-(propan-2-ylamino)propanoate;sulfane
CID 159183112
methyl 3-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]butanoate
CID 10687240
tert-butyl 2-acetamido-3-phenylpropanoate
CID 70959830
tert-butyl (2R)-2-(hydroxyamino)-3-phenylpropanoate;oxalic acid
CID 46867571
tert-butyl 2-methyl-3-phenylpropanoate;propane
CID 145135005
tert-butyl 3-phenyl-2-(sulfamoylamino)propanoate
CID 115756313
tert-butyl (2S)-2-[[(2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoate
CID 175800773
tert-butyl (2R)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 11130916
tert-butyl (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-phenylpropanoate
CID 101227384
tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate
CID 11349880
tert-butyl (2R)-2-[[(2S)-4-methyl-2-(propan-2-ylamino)pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 57119633
tert-butyl (2S)-3-phenyl-2-(prop-2-enylamino)propanoate
CID 102580746

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-phenyl-2-(propan-2-ylamino)propanoate?
The IUPAC name of tert-butyl 3-phenyl-2-(propan-2-ylamino)propanoate (CID 166781222) is tert-butyl 3-phenyl-2-(propan-2-ylamino)propanoate.
What is the SMILES notation for tert-butyl 3-phenyl-2-(propan-2-ylamino)propanoate?
The canonical SMILES for tert-butyl 3-phenyl-2-(propan-2-ylamino)propanoate is CC(C)NC(Cc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-phenyl-2-(propan-2-ylamino)propanoate?
The InChIKey is KNDFONPKYZJLJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-12(2)17-14(15(18)19-16(3,4)5)11-13-9-7-6-8-10-13/h6-10,12,14,17H,11H2,1-5H3.
What are the key properties of tert-butyl 3-phenyl-2-(propan-2-ylamino)propanoate?
tert-butyl 3-phenyl-2-(propan-2-ylamino)propanoate has a molecular weight of 263.38 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-phenyl-2-(propan-2-ylamino)propanoate is sourced from PubChem (CID 166781222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).