tert-butyl 3-formamido-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C13H24N2O5 — CID 167116055

IUPACtert-butyl 3-formamido-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)NC(CNC=O)C(=O)OC(C)(C)C
InChIInChI=1S/C13H24N2O5/c1-12(2,3)19-10(17)9(7-14-8-16)15-11(18)20-13(4,5)6/h8-9H,7H2,1-6H3,(H,14,16)(H,15,18)
InChIKeyIYFICLMMBUHOCN-UHFFFAOYSA-N
MW288.34 g/mol
LogP0.97
Rot. Bonds5

About tert-butyl 3-formamido-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

tert-butyl 3-formamido-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 167116055) has the molecular formula C13H24N2O5 and a molecular weight of 288.34 g/mol. Its IUPAC name is tert-butyl 3-formamido-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-formamido-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID167116055
Molecular FormulaC13H24N2O5
Molecular Weight288.34 g/mol
Exact Mass288.17
IUPAC Nametert-butyl 3-formamido-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)NC(CNC=O)C(=O)OC(C)(C)C
InChIInChI=1S/C13H24N2O5/c1-12(2,3)19-10(17)9(7-14-8-16)15-11(18)20-13(4,5)6/h8-9H,7H2,1-6H3,(H,14,16)(H,15,18)
InChIKeyIYFICLMMBUHOCN-UHFFFAOYSA-N
XLogP0.97
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-formamido-2-(octadecanoylamino)propanoate
CID 178135295
tert-butyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 170558282
tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]propanoate
CID 122636419
tert-butyl (2S)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 101268797
tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate
CID 87566513
1-O-tert-butyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 75487896
ditert-butyl (2S,4S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 102004003
tert-butyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 101008019
tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phosphonooxypropanoate
CID 154984292
tert-butyl (2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-oxopentanoate
CID 166895013
ditert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 86647571
tert-butyl 4-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 87440029

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-formamido-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of tert-butyl 3-formamido-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 167116055) is tert-butyl 3-formamido-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for tert-butyl 3-formamido-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for tert-butyl 3-formamido-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC(C)(C)OC(=O)NC(CNC=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-formamido-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is IYFICLMMBUHOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O5/c1-12(2,3)19-10(17)9(7-14-8-16)15-11(18)20-13(4,5)6/h8-9H,7H2,1-6H3,(H,14,16)(H,15,18).
What are the key properties of tert-butyl 3-formamido-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
tert-butyl 3-formamido-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 288.34 g/mol, XLogP of 0.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-formamido-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 167116055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).