4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoic acid

C12H20N2O4 — CID 135276824

IUPAC4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoic acid
SMILESC=CC(=O)NC(C)(C)C(=O)NC(C)CCC(=O)O
InChIInChI=1S/C12H20N2O4/c1-5-9(15)14-12(3,4)11(18)13-8(2)6-7-10(16)17/h5,8H,1,6-7H2,2-4H3,(H,13,18)(H,14,15)(H,16,17)
InChIKeyQJMYNYIJRCKHBN-UHFFFAOYSA-N
MW256.30 g/mol
LogP0.44
Rot. Bonds7

About 4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoic acid

4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoic acid (PubChem CID 135276824) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is 4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoic acid
PubChem CID135276824
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoic acid
SMILESC=CC(=O)NC(C)(C)C(=O)NC(C)CCC(=O)O
InChIInChI=1S/C12H20N2O4/c1-5-9(15)14-12(3,4)11(18)13-8(2)6-7-10(16)17/h5,8H,1,6-7H2,2-4H3,(H,13,18)(H,14,15)(H,16,17)
InChIKeyQJMYNYIJRCKHBN-UHFFFAOYSA-N
XLogP0.44
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoic acid with MolForge

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Related Compounds

6-[2-(Prop-2-enoylamino)hexanoylamino]hexanoic acid
CID 17935577
3-Carboxypropyl-dimethyl-[2-methyl-2-(prop-2-enoylamino)propyl]azanium
CID 22492629
4-(Prop-2-enoylamino)pentanoic acid
CID 64097320
2-(Dimethylamino)-3-(prop-2-enoylamino)pentanoic acid
CID 87270007
[1-Carboxy-2-(prop-2-enoylamino)butyl]-trimethylazanium
CID 87587833
3-Methyl-3-[2-(prop-2-enoylamino)ethylcarbamoyl]pentanoic acid
CID 89883542
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(prop-2-enoylamino)butanoyl]amino]butanoic acid
CID 101953410
2,2,4-Trimethyl-4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoic acid
CID 118000198
7-[[2-Methyl-2-(prop-2-enoylamino)propanoyl]amino]heptanoic acid
CID 134329081
4-[[2-Methyl-2-(prop-2-enoylamino)propanoyl]amino]butanoic acid
CID 134329085
6-[[2-Methyl-2-(prop-2-enoylamino)propanoyl]amino]hexanoic acid
CID 134329087
5-[[2-Methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoic acid
CID 134329096

Frequently Asked Questions

What is the IUPAC name of 4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoic acid?
The IUPAC name of 4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoic acid (CID 135276824) is 4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoic acid.
What is the SMILES notation for 4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoic acid?
The canonical SMILES for 4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoic acid is C=CC(=O)NC(C)(C)C(=O)NC(C)CCC(=O)O.
What is the InChIKey of 4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoic acid?
The InChIKey is QJMYNYIJRCKHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4/c1-5-9(15)14-12(3,4)11(18)13-8(2)6-7-10(16)17/h5,8H,1,6-7H2,2-4H3,(H,13,18)(H,14,15)(H,16,17).
What are the key properties of 4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoic acid?
4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoic acid has a molecular weight of 256.30 g/mol, XLogP of 0.44, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoic acid is sourced from PubChem (CID 135276824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).