tert-butyl 3-amino-2-(prop-2-enoylamino)propanoate

C10H18N2O3 — CID 118271554

IUPACtert-butyl 3-amino-2-(prop-2-enoylamino)propanoate
SMILESC=CC(=O)NC(CN)C(=O)OC(C)(C)C
InChIInChI=1S/C10H18N2O3/c1-5-8(13)12-7(6-11)9(14)15-10(2,3)4/h5,7H,1,6,11H2,2-4H3,(H,12,13)
InChIKeyQFOISPSHCAHDLH-UHFFFAOYSA-N
MW214.26 g/mol
LogP-0.04
Rot. Bonds4

About tert-butyl 3-amino-2-(prop-2-enoylamino)propanoate

tert-butyl 3-amino-2-(prop-2-enoylamino)propanoate (PubChem CID 118271554) has the molecular formula C10H18N2O3 and a molecular weight of 214.26 g/mol. Its IUPAC name is tert-butyl 3-amino-2-(prop-2-enoylamino)propanoate.

Molecular Properties

Compound Nametert-butyl 3-amino-2-(prop-2-enoylamino)propanoate
PubChem CID118271554
Molecular FormulaC10H18N2O3
Molecular Weight214.26 g/mol
Exact Mass214.13
IUPAC Nametert-butyl 3-amino-2-(prop-2-enoylamino)propanoate
SMILESC=CC(=O)NC(CN)C(=O)OC(C)(C)C
InChIInChI=1S/C10H18N2O3/c1-5-8(13)12-7(6-11)9(14)15-10(2,3)4/h5,7H,1,6,11H2,2-4H3,(H,12,13)
InChIKeyQFOISPSHCAHDLH-UHFFFAOYSA-N
XLogP-0.04
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-acryloyll-valine t-butyl ester
CID 101158530
Boc-aminoethyl acrylamide
CID 156024528
N-(1-Oxo-2-propen-1-yl)glycine 1,1-dimethylethyl ester
CID 57325294
Tert-butyl 2-amino-3-(2,5-dioxopyrrol-1-yl)propanoate
CID 90457852
tert-butyl (2S)-2-amino-3-(2,5-dioxopyrrol-1-yl)propanoate
CID 90457853
Butyl 2-amino-3-(prop-2-enoylamino)propanoate
CID 118368064
Butyl 3-amino-2-(prop-2-enoylamino)propanoate
CID 118368066
Methyl 2-[[2-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]acetyl]amino]acetate
CID 123509499
Tert-butyl 3-[2-(prop-2-enoylamino)ethylamino]propanoate
CID 124175257
Tert-butyl 3-methyl-2-(prop-2-enoylamino)butanoate
CID 139498816
Tert-butyl 2-(prop-2-enoylamino)propanoate
CID 139499061
Tert-butyl 2-(prop-2-enoylamino)butanoate
CID 139499062

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-2-(prop-2-enoylamino)propanoate?
The IUPAC name of tert-butyl 3-amino-2-(prop-2-enoylamino)propanoate (CID 118271554) is tert-butyl 3-amino-2-(prop-2-enoylamino)propanoate.
What is the SMILES notation for tert-butyl 3-amino-2-(prop-2-enoylamino)propanoate?
The canonical SMILES for tert-butyl 3-amino-2-(prop-2-enoylamino)propanoate is C=CC(=O)NC(CN)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-amino-2-(prop-2-enoylamino)propanoate?
The InChIKey is QFOISPSHCAHDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O3/c1-5-8(13)12-7(6-11)9(14)15-10(2,3)4/h5,7H,1,6,11H2,2-4H3,(H,12,13).
What are the key properties of tert-butyl 3-amino-2-(prop-2-enoylamino)propanoate?
tert-butyl 3-amino-2-(prop-2-enoylamino)propanoate has a molecular weight of 214.26 g/mol, XLogP of -0.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-amino-2-(prop-2-enoylamino)propanoate is sourced from PubChem (CID 118271554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).