tert-butyl 2-amino-3-(4-prop-1-ynylphenyl)propanoate

C16H21NO2 — CID 123140867

IUPACtert-butyl 2-amino-3-(4-prop-1-ynylphenyl)propanoate
SMILESCC#Cc1ccc(CC(N)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H21NO2/c1-5-6-12-7-9-13(10-8-12)11-14(17)15(18)19-16(2,3)4/h7-10,14H,11,17H2,1-4H3
InChIKeyIMWNYCHGUVCQLA-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.27
Rot. Bonds3

About tert-butyl 2-amino-3-(4-prop-1-ynylphenyl)propanoate

tert-butyl 2-amino-3-(4-prop-1-ynylphenyl)propanoate (PubChem CID 123140867) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is tert-butyl 2-amino-3-(4-prop-1-ynylphenyl)propanoate.

Molecular Properties

Compound Nametert-butyl 2-amino-3-(4-prop-1-ynylphenyl)propanoate
PubChem CID123140867
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Nametert-butyl 2-amino-3-(4-prop-1-ynylphenyl)propanoate
SMILESCC#Cc1ccc(CC(N)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H21NO2/c1-5-6-12-7-9-13(10-8-12)11-14(17)15(18)19-16(2,3)4/h7-10,14H,11,17H2,1-4H3
InChIKeyIMWNYCHGUVCQLA-UHFFFAOYSA-N
XLogP2.27
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-amino-3-(4-chlorophenyl)propanoate
CID 54165475
tert-butyl (2R)-2-amino-3-[4-(fluoromethoxy)phenyl]propanoate
CID 71164693
tert-butyl 2-amino-3-[4-[(4-cyanophenyl)methoxy]phenyl]propanoate
CID 70059435
tert-butyl 2-amino-3-(4-phenylphenyl)propanoate;hydrochloride
CID 141206452
tert-butyl 2-amino-3-(4-prop-2-enoxyphenyl)propanoate
CID 123981961
tert-butyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 10857989
tert-butyl 2-amino-3-(3,4-dichlorophenyl)propanoate
CID 83226012
(2S)-2-amino-3-[4-[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]phenyl]propanoic acid
CID 175327393
tert-butyl 2-amino-3-[4-(benzylamino)phenyl]propanoate
CID 57170607
[4-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-acetylpiperazine-1-carboxylate
CID 142677574
2-aminopropan-2-yl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
CID 139681701
tert-butyl 2-amino-3-(4-chloro-3-fluorophenyl)propanoate
CID 114012328

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-3-(4-prop-1-ynylphenyl)propanoate?
The IUPAC name of tert-butyl 2-amino-3-(4-prop-1-ynylphenyl)propanoate (CID 123140867) is tert-butyl 2-amino-3-(4-prop-1-ynylphenyl)propanoate.
What is the SMILES notation for tert-butyl 2-amino-3-(4-prop-1-ynylphenyl)propanoate?
The canonical SMILES for tert-butyl 2-amino-3-(4-prop-1-ynylphenyl)propanoate is CC#Cc1ccc(CC(N)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-amino-3-(4-prop-1-ynylphenyl)propanoate?
The InChIKey is IMWNYCHGUVCQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-5-6-12-7-9-13(10-8-12)11-14(17)15(18)19-16(2,3)4/h7-10,14H,11,17H2,1-4H3.
What are the key properties of tert-butyl 2-amino-3-(4-prop-1-ynylphenyl)propanoate?
tert-butyl 2-amino-3-(4-prop-1-ynylphenyl)propanoate has a molecular weight of 259.35 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-3-(4-prop-1-ynylphenyl)propanoate is sourced from PubChem (CID 123140867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).