2-[[(Z)-3-(3-butoxypropylamino)-2-cyanoprop-2-enoyl]amino]acetic acid

C13H21N3O4 — CID 108843977

IUPAC2-[[(Z)-3-(3-butoxypropylamino)-2-cyanoprop-2-enoyl]amino]acetic acid
SMILESCCCCOCCCN/C=C(/C#N)C(=O)NCC(=O)O
InChIInChI=1S/C13H21N3O4/c1-2-3-6-20-7-4-5-15-9-11(8-14)13(19)16-10-12(17)18/h9,15H,2-7,10H2,1H3,(H,16,19)(H,17,18)/b11-9-
InChIKeyPWBFBTIUFRRFFK-LUAWRHEFSA-N
MW283.33 g/mol
LogP0.39
Rot. Bonds11

About 2-[[(Z)-3-(3-butoxypropylamino)-2-cyanoprop-2-enoyl]amino]acetic acid

2-[[(Z)-3-(3-butoxypropylamino)-2-cyanoprop-2-enoyl]amino]acetic acid (PubChem CID 108843977) has the molecular formula C13H21N3O4 and a molecular weight of 283.33 g/mol. Its IUPAC name is 2-[[(Z)-3-(3-butoxypropylamino)-2-cyanoprop-2-enoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(Z)-3-(3-butoxypropylamino)-2-cyanoprop-2-enoyl]amino]acetic acid
PubChem CID108843977
Molecular FormulaC13H21N3O4
Molecular Weight283.33 g/mol
Exact Mass283.15
IUPAC Name2-[[(Z)-3-(3-butoxypropylamino)-2-cyanoprop-2-enoyl]amino]acetic acid
SMILESCCCCOCCCN/C=C(/C#N)C(=O)NCC(=O)O
InChIInChI=1S/C13H21N3O4/c1-2-3-6-20-7-4-5-15-9-11(8-14)13(19)16-10-12(17)18/h9,15H,2-7,10H2,1H3,(H,16,19)(H,17,18)/b11-9-
InChIKeyPWBFBTIUFRRFFK-LUAWRHEFSA-N
XLogP0.39
TPSA111.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

2-[[(Z)-2-cyano-3-(pentylamino)prop-2-enoyl]amino]acetic acid
CID 108844077
2-[[(Z)-2-cyano-3-[3-(dimethylamino)propylamino]prop-2-enoyl]amino]acetic acid
CID 108844104
(Z)-N-butyl-3-(butylamino)-2-cyanoprop-2-enamide
CID 108833598
(Z)-3-(benzylamino)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide
CID 108836959
2-[[(Z)-2-cyano-3-(2-hydroxyethylamino)prop-2-enoyl]amino]acetic acid
CID 108844135
(Z)-2-cyano-3-(3-ethoxypropylamino)-N-(2-methoxyethyl)prop-2-enamide
CID 108833226
(Z)-2-cyano-N-(2-methoxyethyl)-3-(pentylamino)prop-2-enamide
CID 108833334
(Z)-2-cyano-N-(3-ethoxypropyl)-3-(3-formamidopropylamino)prop-2-enamide
CID 108834142
3-[[(Z)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]amino]propanoic acid
CID 108833555
(Z)-N-(3-butoxypropyl)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enamide
CID 108836950
2-[[(Z)-2-cyano-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]prop-2-enoyl]amino]acetic acid
CID 108844288
(Z)-3-(3-butoxypropylamino)-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide
CID 108861076

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-3-(3-butoxypropylamino)-2-cyanoprop-2-enoyl]amino]acetic acid?
The IUPAC name of 2-[[(Z)-3-(3-butoxypropylamino)-2-cyanoprop-2-enoyl]amino]acetic acid (CID 108843977) is 2-[[(Z)-3-(3-butoxypropylamino)-2-cyanoprop-2-enoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(Z)-3-(3-butoxypropylamino)-2-cyanoprop-2-enoyl]amino]acetic acid?
The canonical SMILES for 2-[[(Z)-3-(3-butoxypropylamino)-2-cyanoprop-2-enoyl]amino]acetic acid is CCCCOCCCN/C=C(/C#N)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(Z)-3-(3-butoxypropylamino)-2-cyanoprop-2-enoyl]amino]acetic acid?
The InChIKey is PWBFBTIUFRRFFK-LUAWRHEFSA-N. The full InChI is InChI=1S/C13H21N3O4/c1-2-3-6-20-7-4-5-15-9-11(8-14)13(19)16-10-12(17)18/h9,15H,2-7,10H2,1H3,(H,16,19)(H,17,18)/b11-9-.
What are the key properties of 2-[[(Z)-3-(3-butoxypropylamino)-2-cyanoprop-2-enoyl]amino]acetic acid?
2-[[(Z)-3-(3-butoxypropylamino)-2-cyanoprop-2-enoyl]amino]acetic acid has a molecular weight of 283.33 g/mol, XLogP of 0.39, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-3-(3-butoxypropylamino)-2-cyanoprop-2-enoyl]amino]acetic acid is sourced from PubChem (CID 108843977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).