tert-butyl 2-[(3-amino-2-oxohexanoyl)amino]-2-phenylacetate

C18H26N2O4 — CID 70838359

IUPACtert-butyl 2-[(3-amino-2-oxohexanoyl)amino]-2-phenylacetate
SMILESCCCC(N)C(=O)C(=O)NC(C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C18H26N2O4/c1-5-9-13(19)15(21)16(22)20-14(12-10-7-6-8-11-12)17(23)24-18(2,3)4/h6-8,10-11,13-14H,5,9,19H2,1-4H3,(H,20,22)
InChIKeyUFHFPLHRQAVHTF-UHFFFAOYSA-N
MW334.42 g/mol
LogP1.88
Rot. Bonds7

About tert-butyl 2-[(3-amino-2-oxohexanoyl)amino]-2-phenylacetate

tert-butyl 2-[(3-amino-2-oxohexanoyl)amino]-2-phenylacetate (PubChem CID 70838359) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is tert-butyl 2-[(3-amino-2-oxohexanoyl)amino]-2-phenylacetate.

Molecular Properties

Compound Nametert-butyl 2-[(3-amino-2-oxohexanoyl)amino]-2-phenylacetate
PubChem CID70838359
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Nametert-butyl 2-[(3-amino-2-oxohexanoyl)amino]-2-phenylacetate
SMILESCCCC(N)C(=O)C(=O)NC(C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C18H26N2O4/c1-5-9-13(19)15(21)16(22)20-14(12-10-7-6-8-11-12)17(23)24-18(2,3)4/h6-8,10-11,13-14H,5,9,19H2,1-4H3,(H,20,22)
InChIKeyUFHFPLHRQAVHTF-UHFFFAOYSA-N
XLogP1.88
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-(ethylcarbamoylamino)-2-phenylacetate
CID 115539468
3-amino-2-oxo-N-[2-oxo-2-[(2-oxo-1-phenylpropyl)amino]ethyl]hexanamide
CID 70315122
methyl 2-(2-aminopentanoylamino)-2-phenylacetate
CID 62111189
tert-butyl (2R)-2-(but-3-enoylamino)-2-phenylacetate
CID 115539441
tert-butyl (2R)-2-(ethylsulfonylamino)-2-phenylacetate
CID 81005292
(2S)-2-[[(2S)-2-aminopentanoyl]amino]-2-phenylacetic acid
CID 103871030
(2S)-2-[[(2R)-2-aminopentanoyl]amino]-2-phenylacetic acid
CID 113342407
tert-butyl (2R)-2-(3-methylbut-2-enoylamino)-2-phenylacetate
CID 80997776
ethyl (2S)-2-[(2-ethoxy-2-oxoacetyl)amino]-2-phenylacetate
CID 102489983
tert-butyl (2S)-2-[[(2S)-2-[(2-cyclopropylacetyl)amino]-2-phenylacetyl]amino]-2-phenylacetate
CID 140999655
tert-butyl 2-[[2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]acetyl]amino]-2-phenylacetate
CID 20752683
tert-butyl (2R)-2-[(2-methoxy-2-oxoethyl)amino]-2-phenylacetate
CID 122135691

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3-amino-2-oxohexanoyl)amino]-2-phenylacetate?
The IUPAC name of tert-butyl 2-[(3-amino-2-oxohexanoyl)amino]-2-phenylacetate (CID 70838359) is tert-butyl 2-[(3-amino-2-oxohexanoyl)amino]-2-phenylacetate.
What is the SMILES notation for tert-butyl 2-[(3-amino-2-oxohexanoyl)amino]-2-phenylacetate?
The canonical SMILES for tert-butyl 2-[(3-amino-2-oxohexanoyl)amino]-2-phenylacetate is CCCC(N)C(=O)C(=O)NC(C(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl 2-[(3-amino-2-oxohexanoyl)amino]-2-phenylacetate?
The InChIKey is UFHFPLHRQAVHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-5-9-13(19)15(21)16(22)20-14(12-10-7-6-8-11-12)17(23)24-18(2,3)4/h6-8,10-11,13-14H,5,9,19H2,1-4H3,(H,20,22).
What are the key properties of tert-butyl 2-[(3-amino-2-oxohexanoyl)amino]-2-phenylacetate?
tert-butyl 2-[(3-amino-2-oxohexanoyl)amino]-2-phenylacetate has a molecular weight of 334.42 g/mol, XLogP of 1.88, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3-amino-2-oxohexanoyl)amino]-2-phenylacetate is sourced from PubChem (CID 70838359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).