tert-butyl 2-amino-2-(4-phenylbutylamino)acetate

C16H26N2O2 — CID 67596863

IUPACtert-butyl 2-amino-2-(4-phenylbutylamino)acetate
SMILESCC(C)(C)OC(=O)C(N)NCCCCc1ccccc1
InChIInChI=1S/C16H26N2O2/c1-16(2,3)20-15(19)14(17)18-12-8-7-11-13-9-5-4-6-10-13/h4-6,9-10,14,18H,7-8,11-12,17H2,1-3H3
InChIKeyMPROHDKAGRCNRM-UHFFFAOYSA-N
MW278.40 g/mol
LogP2.23
Rot. Bonds7

About tert-butyl 2-amino-2-(4-phenylbutylamino)acetate

tert-butyl 2-amino-2-(4-phenylbutylamino)acetate (PubChem CID 67596863) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is tert-butyl 2-amino-2-(4-phenylbutylamino)acetate.

Molecular Properties

Compound Nametert-butyl 2-amino-2-(4-phenylbutylamino)acetate
PubChem CID67596863
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Nametert-butyl 2-amino-2-(4-phenylbutylamino)acetate
SMILESCC(C)(C)OC(=O)C(N)NCCCCc1ccccc1
InChIInChI=1S/C16H26N2O2/c1-16(2,3)20-15(19)14(17)18-12-8-7-11-13-9-5-4-6-10-13/h4-6,9-10,14,18H,7-8,11-12,17H2,1-3H3
InChIKeyMPROHDKAGRCNRM-UHFFFAOYSA-N
XLogP2.23
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-phenylpropyl carbonate
CID 24789021
tert-butyl 2-hydroxy-3-oxo-7-phenylheptanoate
CID 91177366
tert-butyl 2-methyl-3-oxo-6-phenylhexanoate
CID 139977690
(2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpentanoic acid
CID 56923716
2-[[1-[(2-methylpropan-2-yl)oxy]-1-oxo-4-phenylbutan-2-yl]amino]acetic acid
CID 54410327
tert-butyl N-(5-phenylpentoxy)carbamate
CID 11536449
methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-phenylpentanoate
CID 171550382
(2S)-2-(5-phenylpentylamino)propanoic acid
CID 70498389
methyl 3-hydroxy-2-(3-phenylpropylamino)propanoate
CID 15193085
tert-butyl N-(2-hydroxy-5-phenylpentyl)carbamate
CID 90776674
2-phenylethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 11851409
tert-butyl N-[(2S)-5-phenylpentan-2-yl]carbamate
CID 174720496

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-2-(4-phenylbutylamino)acetate?
The IUPAC name of tert-butyl 2-amino-2-(4-phenylbutylamino)acetate (CID 67596863) is tert-butyl 2-amino-2-(4-phenylbutylamino)acetate.
What is the SMILES notation for tert-butyl 2-amino-2-(4-phenylbutylamino)acetate?
The canonical SMILES for tert-butyl 2-amino-2-(4-phenylbutylamino)acetate is CC(C)(C)OC(=O)C(N)NCCCCc1ccccc1.
What is the InChIKey of tert-butyl 2-amino-2-(4-phenylbutylamino)acetate?
The InChIKey is MPROHDKAGRCNRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-16(2,3)20-15(19)14(17)18-12-8-7-11-13-9-5-4-6-10-13/h4-6,9-10,14,18H,7-8,11-12,17H2,1-3H3.
What are the key properties of tert-butyl 2-amino-2-(4-phenylbutylamino)acetate?
tert-butyl 2-amino-2-(4-phenylbutylamino)acetate has a molecular weight of 278.40 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-2-(4-phenylbutylamino)acetate is sourced from PubChem (CID 67596863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).