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

C13H22N2O4 — CID 167018489

IUPAC2-methyl-4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoic acid
SMILESC=CC(=O)NC(C)(C)C(=O)NC(C)CC(C)C(=O)O
InChIInChI=1S/C13H22N2O4/c1-6-10(16)15-13(4,5)12(19)14-9(3)7-8(2)11(17)18/h6,8-9H,1,7H2,2-5H3,(H,14,19)(H,15,16)(H,17,18)
InChIKeyZQRWPIVINQFFAA-UHFFFAOYSA-N
MW270.33 g/mol
LogP0.68
Rot. Bonds7

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

2-methyl-4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoic acid (PubChem CID 167018489) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is 2-methyl-4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name2-methyl-4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoic acid
PubChem CID167018489
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Name2-methyl-4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoic acid
SMILESC=CC(=O)NC(C)(C)C(=O)NC(C)CC(C)C(=O)O
InChIInChI=1S/C13H22N2O4/c1-6-10(16)15-13(4,5)12(19)14-9(3)7-8(2)11(17)18/h6,8-9H,1,7H2,2-5H3,(H,14,19)(H,15,16)(H,17,18)
InChIKeyZQRWPIVINQFFAA-UHFFFAOYSA-N
XLogP0.68
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

dapdiamide C
CID 45379389
N-acryloyl l-leucine
CID 22826147
N-methacryloyl-glycylleucine
CID 53992817
4-Methyl-2-(prop-2-enoylamino)pentanoic acid
CID 10176417
N-(1-Oxo-2-propen-1-yl)-D-leucine
CID 11820331
6-[2-(Prop-2-enoylamino)hexanoylamino]hexanoic acid
CID 17935577
(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
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
2-Amino-4-methyl-4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoic acid
CID 134461784

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoic acid?
The IUPAC name of 2-methyl-4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoic acid (CID 167018489) is 2-methyl-4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoic acid.
What is the SMILES notation for 2-methyl-4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoic acid?
The canonical SMILES for 2-methyl-4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoic acid is C=CC(=O)NC(C)(C)C(=O)NC(C)CC(C)C(=O)O.
What is the InChIKey of 2-methyl-4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoic acid?
The InChIKey is ZQRWPIVINQFFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-6-10(16)15-13(4,5)12(19)14-9(3)7-8(2)11(17)18/h6,8-9H,1,7H2,2-5H3,(H,14,19)(H,15,16)(H,17,18).
What are the key properties of 2-methyl-4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoic acid?
2-methyl-4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoic acid has a molecular weight of 270.33 g/mol, XLogP of 0.68, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoic acid is sourced from PubChem (CID 167018489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).