tert-butyl (2R)-2-[[(2S)-1-oxopropan-2-yl]amino]-2-(prop-2-enylamino)acetate

C12H22N2O3 — CID 58843355

IUPACtert-butyl (2R)-2-[[(2S)-1-oxopropan-2-yl]amino]-2-(prop-2-enylamino)acetate
SMILESC=CCN[C@H](N[C@@H](C)C=O)C(=O)OC(C)(C)C
InChIInChI=1S/C12H22N2O3/c1-6-7-13-10(14-9(2)8-15)11(16)17-12(3,4)5/h6,8-10,13-14H,1,7H2,2-5H3/t9-,10+/m0/s1
InChIKeyWALHJILZEFXTBI-VHSXEESVSA-N
MW242.32 g/mol
LogP0.61
Rot. Bonds7

About tert-butyl (2R)-2-[[(2S)-1-oxopropan-2-yl]amino]-2-(prop-2-enylamino)acetate

tert-butyl (2R)-2-[[(2S)-1-oxopropan-2-yl]amino]-2-(prop-2-enylamino)acetate (PubChem CID 58843355) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[(2S)-1-oxopropan-2-yl]amino]-2-(prop-2-enylamino)acetate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[[(2S)-1-oxopropan-2-yl]amino]-2-(prop-2-enylamino)acetate
PubChem CID58843355
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Nametert-butyl (2R)-2-[[(2S)-1-oxopropan-2-yl]amino]-2-(prop-2-enylamino)acetate
SMILESC=CCN[C@H](N[C@@H](C)C=O)C(=O)OC(C)(C)C
InChIInChI=1S/C12H22N2O3/c1-6-7-13-10(14-9(2)8-15)11(16)17-12(3,4)5/h6,8-10,13-14H,1,7H2,2-5H3/t9-,10+/m0/s1
InChIKeyWALHJILZEFXTBI-VHSXEESVSA-N
XLogP0.61
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (2R)-2-[[(2S)-1-oxopropan-2-yl]amino]-2-(prop-2-enylamino)acetate with MolForge

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Related Compounds

tert-butyl 2-methyl-3-(prop-2-enylamino)butanoate
CID 134883962
tert-butyl (2S)-3-phenyl-2-(prop-2-enylamino)propanoate
CID 102580746
tert-butyl (2S)-2-methyl-3-oxopropanoate
CID 58446027
tert-butyl 2-[[(2R)-1-oxo-1-(prop-2-enoxyamino)propan-2-yl]amino]acetate
CID 166646983
tert-butyl 4-methyl-2-(prop-2-enoylamino)pentanoate
CID 85256183
tert-butyl (3S)-3-methyl-4-oxo-4-(prop-2-enylamino)butanoate
CID 11746358
tert-butyl N-(prop-2-enylamino)carbamate
CID 11240753
tert-butyl 2-aminopent-4-enoate;hydrochloride
CID 139035813
tert-butyl 4-(phenylmethoxycarbonylamino)-3-(prop-2-enylamino)butanoate
CID 101273150
bis(prop-2-enylamino)methanol
CID 129192337
ethyl 4,4-dimethyl-2-(prop-2-enylamino)pentanoate
CID 62951544
1-O-tert-butyl 5-O-prop-2-enyl (2R)-2-hydroxypentanedioate
CID 10562250

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[(2S)-1-oxopropan-2-yl]amino]-2-(prop-2-enylamino)acetate?
The IUPAC name of tert-butyl (2R)-2-[[(2S)-1-oxopropan-2-yl]amino]-2-(prop-2-enylamino)acetate (CID 58843355) is tert-butyl (2R)-2-[[(2S)-1-oxopropan-2-yl]amino]-2-(prop-2-enylamino)acetate.
What is the SMILES notation for tert-butyl (2R)-2-[[(2S)-1-oxopropan-2-yl]amino]-2-(prop-2-enylamino)acetate?
The canonical SMILES for tert-butyl (2R)-2-[[(2S)-1-oxopropan-2-yl]amino]-2-(prop-2-enylamino)acetate is C=CCN[C@H](N[C@@H](C)C=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-[[(2S)-1-oxopropan-2-yl]amino]-2-(prop-2-enylamino)acetate?
The InChIKey is WALHJILZEFXTBI-VHSXEESVSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-6-7-13-10(14-9(2)8-15)11(16)17-12(3,4)5/h6,8-10,13-14H,1,7H2,2-5H3/t9-,10+/m0/s1.
What are the key properties of tert-butyl (2R)-2-[[(2S)-1-oxopropan-2-yl]amino]-2-(prop-2-enylamino)acetate?
tert-butyl (2R)-2-[[(2S)-1-oxopropan-2-yl]amino]-2-(prop-2-enylamino)acetate has a molecular weight of 242.32 g/mol, XLogP of 0.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[[(2S)-1-oxopropan-2-yl]amino]-2-(prop-2-enylamino)acetate is sourced from PubChem (CID 58843355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).