2-acetamido-3-[4-(methylamino)phenyl]propanoic acid;(2E)-N-(4-cyclopropylidenebutyl)penta-2,4-dien-2-amine;ethane;ethene

C28H45N3O3 — CID 144819851

IUPAC2-acetamido-3-[4-(methylamino)phenyl]propanoic acid;(2E)-N-(4-cyclopropylidenebutyl)penta-2,4-dien-2-amine;ethane;ethene
SMILESC=C.C=C/C=C(\C)NCCCC=C1CC1.CC.CNc1ccc(CC(NC(C)=O)C(=O)O)cc1
InChIInChI=1S/C12H16N2O3.C12H19N.C2H6.C2H4/c1-8(15)14-11(12(16)17)7-9-3-5-10(13-2)6-4-9;1-3-6-11(2)13-10-5-4-7-12-8-9-12;2*1-2/h3-6,11,13H,7H2,1-2H3,(H,14,15)(H,16,17);3,6-7,13H,1,4-5,8-10H2,2H3;1-2H3;1-2H2/b;11-6+;;
InChIKeyLESYYKWPXZMBMK-OQBXMDTCSA-N
MW471.69 g/mol
LogP5.85
Rot. Bonds11

About 2-acetamido-3-[4-(methylamino)phenyl]propanoic acid;(2E)-N-(4-cyclopropylidenebutyl)penta-2,4-dien-2-amine;ethane;ethene

2-acetamido-3-[4-(methylamino)phenyl]propanoic acid;(2E)-N-(4-cyclopropylidenebutyl)penta-2,4-dien-2-amine;ethane;ethene (PubChem CID 144819851) has the molecular formula C28H45N3O3 and a molecular weight of 471.69 g/mol. Its IUPAC name is 2-acetamido-3-[4-(methylamino)phenyl]propanoic acid;(2E)-N-(4-cyclopropylidenebutyl)penta-2,4-dien-2-amine;ethane;ethene.

Molecular Properties

Compound Name2-acetamido-3-[4-(methylamino)phenyl]propanoic acid;(2E)-N-(4-cyclopropylidenebutyl)penta-2,4-dien-2-amine;ethane;ethene
PubChem CID144819851
Molecular FormulaC28H45N3O3
Molecular Weight471.69 g/mol
Exact Mass471.35
IUPAC Name2-acetamido-3-[4-(methylamino)phenyl]propanoic acid;(2E)-N-(4-cyclopropylidenebutyl)penta-2,4-dien-2-amine;ethane;ethene
SMILESC=C.C=C/C=C(\C)NCCCC=C1CC1.CC.CNc1ccc(CC(NC(C)=O)C(=O)O)cc1
InChIInChI=1S/C12H16N2O3.C12H19N.C2H6.C2H4/c1-8(15)14-11(12(16)17)7-9-3-5-10(13-2)6-4-9;1-3-6-11(2)13-10-5-4-7-12-8-9-12;2*1-2/h3-6,11,13H,7H2,1-2H3,(H,14,15)(H,16,17);3,6-7,13H,1,4-5,8-10H2,2H3;1-2H3;1-2H2/b;11-6+;;
InChIKeyLESYYKWPXZMBMK-OQBXMDTCSA-N
XLogP5.85
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.69
LogP ≤ 55.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-acetamido-3-(4-methylphenyl)propanoic acid
CID 4528620
2-acetamido-3-(4-boronophenyl)propanoic acid
CID 72627400
2-acetamido-3-(4-chlorophenyl)propanoic acid;(2S)-2-amino-3-(4-chlorophenyl)propanoic acid
CID 158648448
2-acetamido-3-[4-(2,3-dihydroxypropylamino)phenyl]propanoic acid
CID 168596174
2-acetamido-3-[4-(1,2,2-tricyanoethenylamino)phenyl]propanoic acid
CID 168608495
(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid
CID 13265658
(2S)-2-acetamido-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 6710868
2-acetamido-3-(4-hydroxyphenyl)propanoic acid;ethene;5-methylidenecyclohexa-1,3-diene
CID 175268419
(2S)-2-acetamido-3-[4-[bis(hydroxymethyl)silyloxy]phenyl]propanoic acid
CID 154730946
(2S)-2-(hex-5-enoylamino)-3-phenylpropanoic acid
CID 119366534
(2S)-2-acetamido-3-[4-[benzyl(methyl)amino]phenyl]propanoic acid
CID 11823586
2-acetamido-3-[4-[[3-(hydrazinylmethylideneamino)phenyl]carbamoylamino]phenyl]propanoic acid
CID 21191442

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[4-(methylamino)phenyl]propanoic acid;(2E)-N-(4-cyclopropylidenebutyl)penta-2,4-dien-2-amine;ethane;ethene?
The IUPAC name of 2-acetamido-3-[4-(methylamino)phenyl]propanoic acid;(2E)-N-(4-cyclopropylidenebutyl)penta-2,4-dien-2-amine;ethane;ethene (CID 144819851) is 2-acetamido-3-[4-(methylamino)phenyl]propanoic acid;(2E)-N-(4-cyclopropylidenebutyl)penta-2,4-dien-2-amine;ethane;ethene.
What is the SMILES notation for 2-acetamido-3-[4-(methylamino)phenyl]propanoic acid;(2E)-N-(4-cyclopropylidenebutyl)penta-2,4-dien-2-amine;ethane;ethene?
The canonical SMILES for 2-acetamido-3-[4-(methylamino)phenyl]propanoic acid;(2E)-N-(4-cyclopropylidenebutyl)penta-2,4-dien-2-amine;ethane;ethene is C=C.C=C/C=C(\C)NCCCC=C1CC1.CC.CNc1ccc(CC(NC(C)=O)C(=O)O)cc1.
What is the InChIKey of 2-acetamido-3-[4-(methylamino)phenyl]propanoic acid;(2E)-N-(4-cyclopropylidenebutyl)penta-2,4-dien-2-amine;ethane;ethene?
The InChIKey is LESYYKWPXZMBMK-OQBXMDTCSA-N. The full InChI is InChI=1S/C12H16N2O3.C12H19N.C2H6.C2H4/c1-8(15)14-11(12(16)17)7-9-3-5-10(13-2)6-4-9;1-3-6-11(2)13-10-5-4-7-12-8-9-12;2*1-2/h3-6,11,13H,7H2,1-2H3,(H,14,15)(H,16,17);3,6-7,13H,1,4-5,8-10H2,2H3;1-2H3;1-2H2/b;11-6+;;.
What are the key properties of 2-acetamido-3-[4-(methylamino)phenyl]propanoic acid;(2E)-N-(4-cyclopropylidenebutyl)penta-2,4-dien-2-amine;ethane;ethene?
2-acetamido-3-[4-(methylamino)phenyl]propanoic acid;(2E)-N-(4-cyclopropylidenebutyl)penta-2,4-dien-2-amine;ethane;ethene has a molecular weight of 471.69 g/mol, XLogP of 5.85, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[4-(methylamino)phenyl]propanoic acid;(2E)-N-(4-cyclopropylidenebutyl)penta-2,4-dien-2-amine;ethane;ethene is sourced from PubChem (CID 144819851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).