prop-2-ynyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetate

C12H18N2O5 — CID 46702962

IUPACprop-2-ynyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetate
SMILESC#CCOC(=O)CNC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C12H18N2O5/c1-5-6-18-10(16)8-13-9(15)7-14-11(17)19-12(2,3)4/h1H,6-8H2,2-4H3,(H,13,15)(H,14,17)
InChIKeyCZSMQWGYHCQGST-UHFFFAOYSA-N
MW270.28 g/mol
LogP-0.20
Rot. Bonds5

About prop-2-ynyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetate

prop-2-ynyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetate (PubChem CID 46702962) has the molecular formula C12H18N2O5 and a molecular weight of 270.28 g/mol. Its IUPAC name is prop-2-ynyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetate.

Molecular Properties

Compound Nameprop-2-ynyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetate
PubChem CID46702962
Molecular FormulaC12H18N2O5
Molecular Weight270.28 g/mol
Exact Mass270.12
IUPAC Nameprop-2-ynyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetate
SMILESC#CCOC(=O)CNC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C12H18N2O5/c1-5-6-18-10(16)8-13-9(15)7-14-11(17)19-12(2,3)4/h1H,6-8H2,2-4H3,(H,13,15)(H,14,17)
InChIKeyCZSMQWGYHCQGST-UHFFFAOYSA-N
XLogP-0.20
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze prop-2-ynyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetate with MolForge

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Related Compounds

tert-butyl N-[2-(but-3-ynylamino)-2-oxoethyl]carbamate
CID 56765722
tert-butyl N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]carbamate
CID 14236095
tert-butyl N-[2-[[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 126589495
prop-2-ynyl 2-acetamidoacetate
CID 131210561
tert-butyl N-[2-(methylaminomethylamino)-2-oxoethyl]carbamate
CID 134487192
2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]ethyl N-aminocarbamate
CID 135302900
tert-butyl N-[2-(2,2-dihydroxypropylamino)-2-oxoethyl]carbamate
CID 167104195
tert-butyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoate
CID 154932329
tert-butyl N-[2-(2-methylsulfonylethylamino)-2-oxoethyl]carbamate
CID 47451849
tert-butyl N-[2-(methylamino)-2-oxoethyl]carbamate;hydrochloride
CID 91827965
2-methylpropyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 58333495
2-oxoethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 87269499

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetate?
The IUPAC name of prop-2-ynyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetate (CID 46702962) is prop-2-ynyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetate.
What is the SMILES notation for prop-2-ynyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetate?
The canonical SMILES for prop-2-ynyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetate is C#CCOC(=O)CNC(=O)CNC(=O)OC(C)(C)C.
What is the InChIKey of prop-2-ynyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetate?
The InChIKey is CZSMQWGYHCQGST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5/c1-5-6-18-10(16)8-13-9(15)7-14-11(17)19-12(2,3)4/h1H,6-8H2,2-4H3,(H,13,15)(H,14,17).
What are the key properties of prop-2-ynyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetate?
prop-2-ynyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetate has a molecular weight of 270.28 g/mol, XLogP of -0.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetate is sourced from PubChem (CID 46702962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).