5-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoic acid

C12H20N2O4 — CID 134329096

IUPAC5-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoic acid
SMILESC=CC(=O)NC(C)(C)C(=O)NCCCCC(=O)O
InChIInChI=1S/C12H20N2O4/c1-4-9(15)14-12(2,3)11(18)13-8-6-5-7-10(16)17/h4H,1,5-8H2,2-3H3,(H,13,18)(H,14,15)(H,16,17)
InChIKeyOSLFEONCDUTBPA-UHFFFAOYSA-N
MW256.30 g/mol
LogP0.44
Rot. Bonds8

About 5-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoic acid

5-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoic acid (PubChem CID 134329096) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is 5-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoic acid
PubChem CID134329096
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name5-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoic acid
SMILESC=CC(=O)NC(C)(C)C(=O)NCCCCC(=O)O
InChIInChI=1S/C12H20N2O4/c1-4-9(15)14-12(2,3)11(18)13-8-6-5-7-10(16)17/h4H,1,5-8H2,2-3H3,(H,13,18)(H,14,15)(H,16,17)
InChIKeyOSLFEONCDUTBPA-UHFFFAOYSA-N
XLogP0.44
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Fluoro 6-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]hexanoate
CID 134339657
2-(l-gamma-Glutamylamino)ethyl acrylamide
CID 138404197
2-(l-gamma-Glutamyl-l-alpha-aminobutyrylamino)ethyl acrylamide
CID 138404227
2-Amino-5-(prop-2-enoylamino)pentanoic acid
CID 10197981
(2S)-2-amino-5-(prop-2-enoylamino)pentanoic acid
CID 11654969
6-[2-(Prop-2-enoylamino)hexanoylamino]hexanoic acid
CID 17935577
(2S)-2,5-bis(prop-2-enoylamino)pentanoic acid
CID 53734428
(2S)-2,5-bis(but-2-enoylamino)pentanoic acid
CID 53927819
(2S)-5-(dimethylamino)-2-(prop-2-enoylamino)pentanoic acid
CID 54422723
4-Carboxybutyl-dimethyl-[4-(prop-2-enoylamino)butyl]azanium
CID 57539284
2-[Bis(2-carboxyethyl)amino]-5-(prop-2-enoylamino)pentanoic acid
CID 59012786
5-Acryloylamino-2-tert-butoxycarbonylaminopentanoic acid
CID 59012787

Frequently Asked Questions

What is the IUPAC name of 5-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoic acid?
The IUPAC name of 5-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoic acid (CID 134329096) is 5-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoic acid.
What is the SMILES notation for 5-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoic acid?
The canonical SMILES for 5-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoic acid is C=CC(=O)NC(C)(C)C(=O)NCCCCC(=O)O.
What is the InChIKey of 5-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoic acid?
The InChIKey is OSLFEONCDUTBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4/c1-4-9(15)14-12(2,3)11(18)13-8-6-5-7-10(16)17/h4H,1,5-8H2,2-3H3,(H,13,18)(H,14,15)(H,16,17).
What are the key properties of 5-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoic acid?
5-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoic acid has a molecular weight of 256.30 g/mol, XLogP of 0.44, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoic acid is sourced from PubChem (CID 134329096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).