2-[2-[[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-ethylidene-1H-imidazol-4-ylidene]propanoic acid

C18H27N3O4 — CID 91228362

IUPAC2-[2-[[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-ethylidene-1H-imidazol-4-ylidene]propanoic acid
SMILESC=CCCN(Cc1nc(=C(C)C(=O)O)c(=CC)[nH]1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H27N3O4/c1-7-9-10-21(17(24)25-18(4,5)6)11-14-19-13(8-2)15(20-14)12(3)16(22)23/h7-8H,1,9-11H2,2-6H3,(H,19,20)(H,22,23)
InChIKeyLSKVWXJWNXQJAB-UHFFFAOYSA-N
MW349.43 g/mol
LogP1.78
Rot. Bonds6

About 2-[2-[[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-ethylidene-1H-imidazol-4-ylidene]propanoic acid

2-[2-[[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-ethylidene-1H-imidazol-4-ylidene]propanoic acid (PubChem CID 91228362) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is 2-[2-[[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-ethylidene-1H-imidazol-4-ylidene]propanoic acid.

Molecular Properties

Compound Name2-[2-[[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-ethylidene-1H-imidazol-4-ylidene]propanoic acid
PubChem CID91228362
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Name2-[2-[[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-ethylidene-1H-imidazol-4-ylidene]propanoic acid
SMILESC=CCCN(Cc1nc(=C(C)C(=O)O)c(=CC)[nH]1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H27N3O4/c1-7-9-10-21(17(24)25-18(4,5)6)11-14-19-13(8-2)15(20-14)12(3)16(22)23/h7-8H,1,9-11H2,2-6H3,(H,19,20)(H,22,23)
InChIKeyLSKVWXJWNXQJAB-UHFFFAOYSA-N
XLogP1.78
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-ethylidene-1H-imidazol-4-ylidene]propanoic acid?
The IUPAC name of 2-[2-[[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-ethylidene-1H-imidazol-4-ylidene]propanoic acid (CID 91228362) is 2-[2-[[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-ethylidene-1H-imidazol-4-ylidene]propanoic acid.
What is the SMILES notation for 2-[2-[[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-ethylidene-1H-imidazol-4-ylidene]propanoic acid?
The canonical SMILES for 2-[2-[[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-ethylidene-1H-imidazol-4-ylidene]propanoic acid is C=CCCN(Cc1nc(=C(C)C(=O)O)c(=CC)[nH]1)C(=O)OC(C)(C)C.
What is the InChIKey of 2-[2-[[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-ethylidene-1H-imidazol-4-ylidene]propanoic acid?
The InChIKey is LSKVWXJWNXQJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-7-9-10-21(17(24)25-18(4,5)6)11-14-19-13(8-2)15(20-14)12(3)16(22)23/h7-8H,1,9-11H2,2-6H3,(H,19,20)(H,22,23).
What are the key properties of 2-[2-[[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-ethylidene-1H-imidazol-4-ylidene]propanoic acid?
2-[2-[[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-ethylidene-1H-imidazol-4-ylidene]propanoic acid has a molecular weight of 349.43 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-ethylidene-1H-imidazol-4-ylidene]propanoic acid is sourced from PubChem (CID 91228362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).