tert-butyl 2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetate

C19H28N2O5 — CID 2884071

IUPACtert-butyl 2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetate
SMILESCC(C)C(NC(=O)OCc1ccccc1)C(=O)NCC(=O)OC(C)(C)C
InChIInChI=1S/C19H28N2O5/c1-13(2)16(17(23)20-11-15(22)26-19(3,4)5)21-18(24)25-12-14-9-7-6-8-10-14/h6-10,13,16H,11-12H2,1-5H3,(H,20,23)(H,21,24)
InChIKeyKXCZHZRHWUHYBK-UHFFFAOYSA-N
MW364.44 g/mol
LogP2.40
Rot. Bonds7

About tert-butyl 2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetate

tert-butyl 2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetate (PubChem CID 2884071) has the molecular formula C19H28N2O5 and a molecular weight of 364.44 g/mol. Its IUPAC name is tert-butyl 2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetate
PubChem CID2884071
Molecular FormulaC19H28N2O5
Molecular Weight364.44 g/mol
Exact Mass364.20
IUPAC Nametert-butyl 2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetate
SMILESCC(C)C(NC(=O)OCc1ccccc1)C(=O)NCC(=O)OC(C)(C)C
InChIInChI=1S/C19H28N2O5/c1-13(2)16(17(23)20-11-15(22)26-19(3,4)5)21-18(24)25-12-14-9-7-6-8-10-14/h6-10,13,16H,11-12H2,1-5H3,(H,20,23)(H,21,24)
InChIKeyKXCZHZRHWUHYBK-UHFFFAOYSA-N
XLogP2.40
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetate (CID 2884071) is tert-butyl 2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetate is CC(C)C(NC(=O)OCc1ccccc1)C(=O)NCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetate?
The InChIKey is KXCZHZRHWUHYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O5/c1-13(2)16(17(23)20-11-15(22)26-19(3,4)5)21-18(24)25-12-14-9-7-6-8-10-14/h6-10,13,16H,11-12H2,1-5H3,(H,20,23)(H,21,24).
What are the key properties of tert-butyl 2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetate?
tert-butyl 2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetate has a molecular weight of 364.44 g/mol, XLogP of 2.40, 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-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetate is sourced from PubChem (CID 2884071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).