tert-butyl 3-[2-[[(Z)-but-2-enoyl]-formylamino]ethylcarbamoylamino]propanoate

C15H25N3O5 — CID 166854630

IUPACtert-butyl 3-[2-[[(Z)-but-2-enoyl]-formylamino]ethylcarbamoylamino]propanoate
SMILESC/C=C\C(=O)N(C=O)CCNC(=O)NCCC(=O)OC(C)(C)C
InChIInChI=1S/C15H25N3O5/c1-5-6-12(20)18(11-19)10-9-17-14(22)16-8-7-13(21)23-15(2,3)4/h5-6,11H,7-10H2,1-4H3,(H2,16,17,22)/b6-5-
InChIKeyZXPHEBCKNZTCSM-WAYWQWQTSA-N
MW327.38 g/mol
LogP0.58
Rot. Bonds8

About tert-butyl 3-[2-[[(Z)-but-2-enoyl]-formylamino]ethylcarbamoylamino]propanoate

tert-butyl 3-[2-[[(Z)-but-2-enoyl]-formylamino]ethylcarbamoylamino]propanoate (PubChem CID 166854630) has the molecular formula C15H25N3O5 and a molecular weight of 327.38 g/mol. Its IUPAC name is tert-butyl 3-[2-[[(Z)-but-2-enoyl]-formylamino]ethylcarbamoylamino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[2-[[(Z)-but-2-enoyl]-formylamino]ethylcarbamoylamino]propanoate
PubChem CID166854630
Molecular FormulaC15H25N3O5
Molecular Weight327.38 g/mol
Exact Mass327.18
IUPAC Nametert-butyl 3-[2-[[(Z)-but-2-enoyl]-formylamino]ethylcarbamoylamino]propanoate
SMILESC/C=C\C(=O)N(C=O)CCNC(=O)NCCC(=O)OC(C)(C)C
InChIInChI=1S/C15H25N3O5/c1-5-6-12(20)18(11-19)10-9-17-14(22)16-8-7-13(21)23-15(2,3)4/h5-6,11H,7-10H2,1-4H3,(H2,16,17,22)/b6-5-
InChIKeyZXPHEBCKNZTCSM-WAYWQWQTSA-N
XLogP0.58
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(carbamothioylamino)propanoate
CID 87529411
tert-butyl 3-(2,2-dimethylpropanoylamino)propanoate
CID 79005634
methyl 4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-4-oxobut-2-enoate
CID 123176870
2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoylamino]oxyacetic acid
CID 53397461
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11687095
tert-butyl 3-(hexanoylamino)propanoate
CID 23084068
tert-butyl 3-[(3-methylphenyl)methoxycarbonylamino]propanoate
CID 146559295
tert-butyl N-[3-[4-[(E)-but-2-enoyl]piperazin-1-yl]-3-oxopropyl]carbamate
CID 108918937
tert-butyl N-[2-[[(E)-prop-1-enyl]carbamoylamino]ethyl]carbamate
CID 108909751
tert-butyl 3-[2-[methyl(propan-2-yl)amino]ethylamino]propanoate
CID 103249343
tert-butyl hex-4-enoate
CID 86102608
6-[3-[[(Z)-but-2-enoyl]-formylamino]propanoylamino]-N-[6-(3-methylsulfanylpropanoylamino)hexyl]hexanamide
CID 144842603

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[[(Z)-but-2-enoyl]-formylamino]ethylcarbamoylamino]propanoate?
The IUPAC name of tert-butyl 3-[2-[[(Z)-but-2-enoyl]-formylamino]ethylcarbamoylamino]propanoate (CID 166854630) is tert-butyl 3-[2-[[(Z)-but-2-enoyl]-formylamino]ethylcarbamoylamino]propanoate.
What is the SMILES notation for tert-butyl 3-[2-[[(Z)-but-2-enoyl]-formylamino]ethylcarbamoylamino]propanoate?
The canonical SMILES for tert-butyl 3-[2-[[(Z)-but-2-enoyl]-formylamino]ethylcarbamoylamino]propanoate is C/C=C\C(=O)N(C=O)CCNC(=O)NCCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[2-[[(Z)-but-2-enoyl]-formylamino]ethylcarbamoylamino]propanoate?
The InChIKey is ZXPHEBCKNZTCSM-WAYWQWQTSA-N. The full InChI is InChI=1S/C15H25N3O5/c1-5-6-12(20)18(11-19)10-9-17-14(22)16-8-7-13(21)23-15(2,3)4/h5-6,11H,7-10H2,1-4H3,(H2,16,17,22)/b6-5-.
What are the key properties of tert-butyl 3-[2-[[(Z)-but-2-enoyl]-formylamino]ethylcarbamoylamino]propanoate?
tert-butyl 3-[2-[[(Z)-but-2-enoyl]-formylamino]ethylcarbamoylamino]propanoate has a molecular weight of 327.38 g/mol, XLogP of 0.58, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[[(Z)-but-2-enoyl]-formylamino]ethylcarbamoylamino]propanoate is sourced from PubChem (CID 166854630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).