2-[[(Z)-2-cyano-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]prop-2-enoyl]amino]acetic acid

C13H20N4O5 — CID 108844288

IUPAC2-[[(Z)-2-cyano-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]prop-2-enoyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)NCCN/C=C(/C#N)C(=O)NCC(=O)O
InChIInChI=1S/C13H20N4O5/c1-13(2,3)22-12(21)16-5-4-15-7-9(6-14)11(20)17-8-10(18)19/h7,15H,4-5,8H2,1-3H3,(H,16,21)(H,17,20)(H,18,19)/b9-7-
InChIKeyQAQWIOZYEZUFMI-CLFYSBASSA-N
MW312.33 g/mol
LogP-0.29
Rot. Bonds7

About 2-[[(Z)-2-cyano-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]prop-2-enoyl]amino]acetic acid

2-[[(Z)-2-cyano-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]prop-2-enoyl]amino]acetic acid (PubChem CID 108844288) has the molecular formula C13H20N4O5 and a molecular weight of 312.33 g/mol. Its IUPAC name is 2-[[(Z)-2-cyano-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]prop-2-enoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(Z)-2-cyano-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]prop-2-enoyl]amino]acetic acid
PubChem CID108844288
Molecular FormulaC13H20N4O5
Molecular Weight312.33 g/mol
Exact Mass312.14
IUPAC Name2-[[(Z)-2-cyano-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]prop-2-enoyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)NCCN/C=C(/C#N)C(=O)NCC(=O)O
InChIInChI=1S/C13H20N4O5/c1-13(2,3)22-12(21)16-5-4-15-7-9(6-14)11(20)17-8-10(18)19/h7,15H,4-5,8H2,1-3H3,(H,16,21)(H,17,20)(H,18,19)/b9-7-
InChIKeyQAQWIOZYEZUFMI-CLFYSBASSA-N
XLogP-0.29
TPSA140.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 5-0.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[(Z)-2-cyano-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]prop-2-enoyl]amino]acetic acid with MolForge

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Related Compounds

4-[[(Z)-2-cyano-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]prop-2-enoyl]amino]butanoic acid
CID 108846153
tert-butyl N-[2-[[(Z)-2-cyano-3-(2-methylpropylamino)-3-oxoprop-1-enyl]amino]ethyl]carbamate
CID 108833172
tert-butyl N-[2-[[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]amino]ethyl]carbamate
CID 108834658
2-[[(Z)-2-cyano-3-(pentylamino)prop-2-enoyl]amino]acetic acid
CID 108844077
tert-butyl N-[2-[[(Z)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]amino]ethyl]carbamate
CID 108852111
tert-butyl N-[2-[[(Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-3-oxoprop-1-enyl]amino]ethyl]carbamate
CID 108836137
2-[[(Z)-2-cyano-3-[3-(dimethylamino)propylamino]prop-2-enoyl]amino]acetic acid
CID 108844104
2-[[(Z)-3-(3-butoxypropylamino)-2-cyanoprop-2-enoyl]amino]acetic acid
CID 108843977
tert-butyl N-[2-[[(Z)-2-cyano-3-oxo-3-[2-(trifluoromethyl)anilino]prop-1-enyl]amino]ethyl]carbamate
CID 108823129
tert-butyl N-[2-[[(Z)-3-(4-amino-2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]ethyl]carbamate
CID 108859938
2-[[(Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]acetic acid
CID 108844268
ethane-1,2-diol;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 175289352

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-2-cyano-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]prop-2-enoyl]amino]acetic acid?
The IUPAC name of 2-[[(Z)-2-cyano-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]prop-2-enoyl]amino]acetic acid (CID 108844288) is 2-[[(Z)-2-cyano-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]prop-2-enoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(Z)-2-cyano-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]prop-2-enoyl]amino]acetic acid?
The canonical SMILES for 2-[[(Z)-2-cyano-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]prop-2-enoyl]amino]acetic acid is CC(C)(C)OC(=O)NCCN/C=C(/C#N)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(Z)-2-cyano-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]prop-2-enoyl]amino]acetic acid?
The InChIKey is QAQWIOZYEZUFMI-CLFYSBASSA-N. The full InChI is InChI=1S/C13H20N4O5/c1-13(2,3)22-12(21)16-5-4-15-7-9(6-14)11(20)17-8-10(18)19/h7,15H,4-5,8H2,1-3H3,(H,16,21)(H,17,20)(H,18,19)/b9-7-.
What are the key properties of 2-[[(Z)-2-cyano-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]prop-2-enoyl]amino]acetic acid?
2-[[(Z)-2-cyano-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]prop-2-enoyl]amino]acetic acid has a molecular weight of 312.33 g/mol, XLogP of -0.29, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-2-cyano-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]prop-2-enoyl]amino]acetic acid is sourced from PubChem (CID 108844288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).