(2S)-2-[2-(ethenylamino)ethyl]-2-[methyl-[(3Z)-5-oxopenta-1,3-dien-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]butanoic acid

C18H30N2O4 — CID 134257960

IUPAC(2S)-2-[2-(ethenylamino)ethyl]-2-[methyl-[(3Z)-5-oxopenta-1,3-dien-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]butanoic acid
SMILESC=CNCC[C@](CCOC(C)(C)C)(C(=O)O)N(C)C(=C)/C=C\C=O
InChIInChI=1S/C18H30N2O4/c1-7-19-12-10-18(16(22)23,11-14-24-17(3,4)5)20(6)15(2)9-8-13-21/h7-9,13,19H,1-2,10-12,14H2,3-6H3,(H,22,23)/b9-8-/t18-/m0/s1
InChIKeyILQQIGOFXUQYLW-GIFJBRJJSA-N
MW338.45 g/mol
LogP2.34
Rot. Bonds12

About (2S)-2-[2-(ethenylamino)ethyl]-2-[methyl-[(3Z)-5-oxopenta-1,3-dien-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]butanoic acid

(2S)-2-[2-(ethenylamino)ethyl]-2-[methyl-[(3Z)-5-oxopenta-1,3-dien-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]butanoic acid (PubChem CID 134257960) has the molecular formula C18H30N2O4 and a molecular weight of 338.45 g/mol. Its IUPAC name is (2S)-2-[2-(ethenylamino)ethyl]-2-[methyl-[(3Z)-5-oxopenta-1,3-dien-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-(ethenylamino)ethyl]-2-[methyl-[(3Z)-5-oxopenta-1,3-dien-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]butanoic acid
PubChem CID134257960
Molecular FormulaC18H30N2O4
Molecular Weight338.45 g/mol
Exact Mass338.22
IUPAC Name(2S)-2-[2-(ethenylamino)ethyl]-2-[methyl-[(3Z)-5-oxopenta-1,3-dien-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]butanoic acid
SMILESC=CNCC[C@](CCOC(C)(C)C)(C(=O)O)N(C)C(=C)/C=C\C=O
InChIInChI=1S/C18H30N2O4/c1-7-19-12-10-18(16(22)23,11-14-24-17(3,4)5)20(6)15(2)9-8-13-21/h7-9,13,19H,1-2,10-12,14H2,3-6H3,(H,22,23)/b9-8-/t18-/m0/s1
InChIKeyILQQIGOFXUQYLW-GIFJBRJJSA-N
XLogP2.34
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 52.34
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': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(ethenylamino)ethyl]-2-[methyl-[(3Z)-5-oxopenta-1,3-dien-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]butanoic acid?
The IUPAC name of (2S)-2-[2-(ethenylamino)ethyl]-2-[methyl-[(3Z)-5-oxopenta-1,3-dien-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]butanoic acid (CID 134257960) is (2S)-2-[2-(ethenylamino)ethyl]-2-[methyl-[(3Z)-5-oxopenta-1,3-dien-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]butanoic acid.
What is the SMILES notation for (2S)-2-[2-(ethenylamino)ethyl]-2-[methyl-[(3Z)-5-oxopenta-1,3-dien-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]butanoic acid?
The canonical SMILES for (2S)-2-[2-(ethenylamino)ethyl]-2-[methyl-[(3Z)-5-oxopenta-1,3-dien-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]butanoic acid is C=CNCC[C@](CCOC(C)(C)C)(C(=O)O)N(C)C(=C)/C=C\C=O.
What is the InChIKey of (2S)-2-[2-(ethenylamino)ethyl]-2-[methyl-[(3Z)-5-oxopenta-1,3-dien-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]butanoic acid?
The InChIKey is ILQQIGOFXUQYLW-GIFJBRJJSA-N. The full InChI is InChI=1S/C18H30N2O4/c1-7-19-12-10-18(16(22)23,11-14-24-17(3,4)5)20(6)15(2)9-8-13-21/h7-9,13,19H,1-2,10-12,14H2,3-6H3,(H,22,23)/b9-8-/t18-/m0/s1.
What are the key properties of (2S)-2-[2-(ethenylamino)ethyl]-2-[methyl-[(3Z)-5-oxopenta-1,3-dien-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]butanoic acid?
(2S)-2-[2-(ethenylamino)ethyl]-2-[methyl-[(3Z)-5-oxopenta-1,3-dien-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]butanoic acid has a molecular weight of 338.45 g/mol, XLogP of 2.34, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(ethenylamino)ethyl]-2-[methyl-[(3Z)-5-oxopenta-1,3-dien-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]butanoic acid is sourced from PubChem (CID 134257960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).