2-(tert-butylamino)-3-[[(E)-3-(cyclooctatetraenyl)prop-2-enoyl]amino]propanoic acid

C18H24N2O3 — CID 174103206

IUPAC2-(tert-butylamino)-3-[[(E)-3-(cyclooctatetraenyl)prop-2-enoyl]amino]propanoic acid
SMILESCC(C)(C)NC(CNC(=O)/C=C/C1=C/C=C\C=C/C=C1)C(=O)O
InChIInChI=1S/C18H24N2O3/c1-18(2,3)20-15(17(22)23)13-19-16(21)12-11-14-9-7-5-4-6-8-10-14/h4-12,15,20H,13H2,1-3H3,(H,19,21)(H,22,23)/b5-4-,6-4-,7-5-,8-6?,9-7-,10-8?,12-11+,14-9+,14-10?
InChIKeyUHKLLMSYYVETDS-GDMVAQGMSA-N
MW316.40 g/mol
LogP2.11
Rot. Bonds6

About 2-(tert-butylamino)-3-[[(E)-3-(cyclooctatetraenyl)prop-2-enoyl]amino]propanoic acid

2-(tert-butylamino)-3-[[(E)-3-(cyclooctatetraenyl)prop-2-enoyl]amino]propanoic acid (PubChem CID 174103206) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is 2-(tert-butylamino)-3-[[(E)-3-(cyclooctatetraenyl)prop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-(tert-butylamino)-3-[[(E)-3-(cyclooctatetraenyl)prop-2-enoyl]amino]propanoic acid
PubChem CID174103206
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name2-(tert-butylamino)-3-[[(E)-3-(cyclooctatetraenyl)prop-2-enoyl]amino]propanoic acid
SMILESCC(C)(C)NC(CNC(=O)/C=C/C1=C/C=C\C=C/C=C1)C(=O)O
InChIInChI=1S/C18H24N2O3/c1-18(2,3)20-15(17(22)23)13-19-16(21)12-11-14-9-7-5-4-6-8-10-14/h4-12,15,20H,13H2,1-3H3,(H,19,21)(H,22,23)/b5-4-,6-4-,7-5-,8-6?,9-7-,10-8?,12-11+,14-9+,14-10?
InChIKeyUHKLLMSYYVETDS-GDMVAQGMSA-N
XLogP2.11
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylamino)-3-[[(E)-3-(cyclooctatetraenyl)prop-2-enoyl]amino]propanoic acid?
The IUPAC name of 2-(tert-butylamino)-3-[[(E)-3-(cyclooctatetraenyl)prop-2-enoyl]amino]propanoic acid (CID 174103206) is 2-(tert-butylamino)-3-[[(E)-3-(cyclooctatetraenyl)prop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 2-(tert-butylamino)-3-[[(E)-3-(cyclooctatetraenyl)prop-2-enoyl]amino]propanoic acid?
The canonical SMILES for 2-(tert-butylamino)-3-[[(E)-3-(cyclooctatetraenyl)prop-2-enoyl]amino]propanoic acid is CC(C)(C)NC(CNC(=O)/C=C/C1=C/C=C\C=C/C=C1)C(=O)O.
What is the InChIKey of 2-(tert-butylamino)-3-[[(E)-3-(cyclooctatetraenyl)prop-2-enoyl]amino]propanoic acid?
The InChIKey is UHKLLMSYYVETDS-GDMVAQGMSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-18(2,3)20-15(17(22)23)13-19-16(21)12-11-14-9-7-5-4-6-8-10-14/h4-12,15,20H,13H2,1-3H3,(H,19,21)(H,22,23)/b5-4-,6-4-,7-5-,8-6?,9-7-,10-8?,12-11+,14-9+,14-10?.
What are the key properties of 2-(tert-butylamino)-3-[[(E)-3-(cyclooctatetraenyl)prop-2-enoyl]amino]propanoic acid?
2-(tert-butylamino)-3-[[(E)-3-(cyclooctatetraenyl)prop-2-enoyl]amino]propanoic acid has a molecular weight of 316.40 g/mol, XLogP of 2.11, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylamino)-3-[[(E)-3-(cyclooctatetraenyl)prop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 174103206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).