amino 6-[[(Z)-4-oxobut-2-enoyl]amino]hexanoate

C10H16N2O4 — CID 118448798

IUPACamino 6-[[(Z)-4-oxobut-2-enoyl]amino]hexanoate
SMILESNOC(=O)CCCCCNC(=O)/C=C\C=O
InChIInChI=1S/C10H16N2O4/c11-16-10(15)6-2-1-3-7-12-9(14)5-4-8-13/h4-5,8H,1-3,6-7,11H2,(H,12,14)/b5-4-
InChIKeyYSXQHZRQDSDBSU-PLNGDYQASA-N
MW228.25 g/mol
LogP-0.17
Rot. Bonds8

About amino 6-[[(Z)-4-oxobut-2-enoyl]amino]hexanoate

amino 6-[[(Z)-4-oxobut-2-enoyl]amino]hexanoate (PubChem CID 118448798) has the molecular formula C10H16N2O4 and a molecular weight of 228.25 g/mol. Its IUPAC name is amino 6-[[(Z)-4-oxobut-2-enoyl]amino]hexanoate.

Molecular Properties

Compound Nameamino 6-[[(Z)-4-oxobut-2-enoyl]amino]hexanoate
PubChem CID118448798
Molecular FormulaC10H16N2O4
Molecular Weight228.25 g/mol
Exact Mass228.11
IUPAC Nameamino 6-[[(Z)-4-oxobut-2-enoyl]amino]hexanoate
SMILESNOC(=O)CCCCCNC(=O)/C=C\C=O
InChIInChI=1S/C10H16N2O4/c11-16-10(15)6-2-1-3-7-12-9(14)5-4-8-13/h4-5,8H,1-3,6-7,11H2,(H,12,14)/b5-4-
InChIKeyYSXQHZRQDSDBSU-PLNGDYQASA-N
XLogP-0.17
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of amino 6-[[(Z)-4-oxobut-2-enoyl]amino]hexanoate?
The IUPAC name of amino 6-[[(Z)-4-oxobut-2-enoyl]amino]hexanoate (CID 118448798) is amino 6-[[(Z)-4-oxobut-2-enoyl]amino]hexanoate.
What is the SMILES notation for amino 6-[[(Z)-4-oxobut-2-enoyl]amino]hexanoate?
The canonical SMILES for amino 6-[[(Z)-4-oxobut-2-enoyl]amino]hexanoate is NOC(=O)CCCCCNC(=O)/C=C\C=O.
What is the InChIKey of amino 6-[[(Z)-4-oxobut-2-enoyl]amino]hexanoate?
The InChIKey is YSXQHZRQDSDBSU-PLNGDYQASA-N. The full InChI is InChI=1S/C10H16N2O4/c11-16-10(15)6-2-1-3-7-12-9(14)5-4-8-13/h4-5,8H,1-3,6-7,11H2,(H,12,14)/b5-4-.
What are the key properties of amino 6-[[(Z)-4-oxobut-2-enoyl]amino]hexanoate?
amino 6-[[(Z)-4-oxobut-2-enoyl]amino]hexanoate has a molecular weight of 228.25 g/mol, XLogP of -0.17, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for amino 6-[[(Z)-4-oxobut-2-enoyl]amino]hexanoate is sourced from PubChem (CID 118448798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).