2-[(2-acetamidoacetyl)amino]-4-methylpent-2-enoic acid

C10H16N2O4 — CID 131859719

IUPAC2-[(2-acetamidoacetyl)amino]-4-methylpent-2-enoic acid
SMILESCC(=O)NCC(=O)NC(=CC(C)C)C(=O)O
InChIInChI=1S/C10H16N2O4/c1-6(2)4-8(10(15)16)12-9(14)5-11-7(3)13/h4,6H,5H2,1-3H3,(H,11,13)(H,12,14)(H,15,16)
InChIKeyWKWSHZORKXNICF-UHFFFAOYSA-N
MW228.25 g/mol
LogP-0.14
Rot. Bonds5

About 2-[(2-acetamidoacetyl)amino]-4-methylpent-2-enoic acid

2-[(2-acetamidoacetyl)amino]-4-methylpent-2-enoic acid (PubChem CID 131859719) has the molecular formula C10H16N2O4 and a molecular weight of 228.25 g/mol. Its IUPAC name is 2-[(2-acetamidoacetyl)amino]-4-methylpent-2-enoic acid.

Molecular Properties

Compound Name2-[(2-acetamidoacetyl)amino]-4-methylpent-2-enoic acid
PubChem CID131859719
Molecular FormulaC10H16N2O4
Molecular Weight228.25 g/mol
Exact Mass228.11
IUPAC Name2-[(2-acetamidoacetyl)amino]-4-methylpent-2-enoic acid
SMILESCC(=O)NCC(=O)NC(=CC(C)C)C(=O)O
InChIInChI=1S/C10H16N2O4/c1-6(2)4-8(10(15)16)12-9(14)5-11-7(3)13/h4,6H,5H2,1-3H3,(H,11,13)(H,12,14)(H,15,16)
InChIKeyWKWSHZORKXNICF-UHFFFAOYSA-N
XLogP-0.14
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 5-0.14
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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Related Compounds

2-[[(2-acetamidoacetyl)amino]methyl]-3-methylbutanoic acid
CID 65215296
(Z)-2-acetamido-N,4-dimethylpent-2-enamide
CID 102329590
1-hydroxy-4-methyl-1-oxo-2-(sulfinatoamino)pent-2-ene
CID 57291790
methyl 2-[(2-acetamidoacetyl)amino]propanoate
CID 3128467
2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-3-(3,7,10,11-tetramethyldodeca-2,6,10-trienylsulfanyl)prop-2-enoic acid
CID 85326789
2-acetamido-N-(3-oxo-1-phenylprop-1-en-2-yl)acetamide
CID 54276850
bis(2-acetamidoacetic acid);copper;trihydrate
CID 57404078
2-[[2-[(2-acetamidoacetyl)amino]acetyl]-propan-2-ylamino]acetic acid
CID 119198762
methyl (2R)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]propanoate
CID 134741415
(2R)-2-[(2-acetamidoacetyl)amino]pentanoic acid
CID 107562837
2-acetamido-N-[(4S)-4-sulfanylpentyl]acetamide
CID 175617382
tert-butyl (2R)-2-[(2-acetamidoacetyl)amino]-3-methylbutanoate
CID 81003713

Frequently Asked Questions

What is the IUPAC name of 2-[(2-acetamidoacetyl)amino]-4-methylpent-2-enoic acid?
The IUPAC name of 2-[(2-acetamidoacetyl)amino]-4-methylpent-2-enoic acid (CID 131859719) is 2-[(2-acetamidoacetyl)amino]-4-methylpent-2-enoic acid.
What is the SMILES notation for 2-[(2-acetamidoacetyl)amino]-4-methylpent-2-enoic acid?
The canonical SMILES for 2-[(2-acetamidoacetyl)amino]-4-methylpent-2-enoic acid is CC(=O)NCC(=O)NC(=CC(C)C)C(=O)O.
What is the InChIKey of 2-[(2-acetamidoacetyl)amino]-4-methylpent-2-enoic acid?
The InChIKey is WKWSHZORKXNICF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O4/c1-6(2)4-8(10(15)16)12-9(14)5-11-7(3)13/h4,6H,5H2,1-3H3,(H,11,13)(H,12,14)(H,15,16).
What are the key properties of 2-[(2-acetamidoacetyl)amino]-4-methylpent-2-enoic acid?
2-[(2-acetamidoacetyl)amino]-4-methylpent-2-enoic acid has a molecular weight of 228.25 g/mol, XLogP of -0.14, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-acetamidoacetyl)amino]-4-methylpent-2-enoic acid is sourced from PubChem (CID 131859719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).