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

C11H18N2O5 — CID 134329092

IUPAC2-hydroxy-4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]butanoic acid
SMILESC=CC(=O)NC(C)(C)C(=O)NCCC(O)C(=O)O
InChIInChI=1S/C11H18N2O5/c1-4-8(15)13-11(2,3)10(18)12-6-5-7(14)9(16)17/h4,7,14H,1,5-6H2,2-3H3,(H,12,18)(H,13,15)(H,16,17)
InChIKeyYLVHTCAVOFJKDW-UHFFFAOYSA-N
MW258.27 g/mol
LogP-0.98
Rot. Bonds7

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

2-hydroxy-4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]butanoic acid (PubChem CID 134329092) has the molecular formula C11H18N2O5 and a molecular weight of 258.27 g/mol. Its IUPAC name is 2-hydroxy-4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]butanoic acid.

Molecular Properties

Compound Name2-hydroxy-4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]butanoic acid
PubChem CID134329092
Molecular FormulaC11H18N2O5
Molecular Weight258.27 g/mol
Exact Mass258.12
IUPAC Name2-hydroxy-4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]butanoic acid
SMILESC=CC(=O)NC(C)(C)C(=O)NCCC(O)C(=O)O
InChIInChI=1S/C11H18N2O5/c1-4-8(15)13-11(2,3)10(18)12-6-5-7(14)9(16)17/h4,7,14H,1,5-6H2,2-3H3,(H,12,18)(H,13,15)(H,16,17)
InChIKeyYLVHTCAVOFJKDW-UHFFFAOYSA-N
XLogP-0.98
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 5-0.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

2-hydroxy-7-methyl-6-oxo-7-(prop-2-enoylamino)octanoic acid
CID 158616339
N-heptyl-2-methyl-2-(prop-2-enoylamino)propanamide
CID 134339729
sodium;hydride;4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]butanoic acid
CID 175046256
2-methyl-2-(prop-2-enoylamino)-N-prop-2-enylpropanamide
CID 102442932
(2S)-4-[(1-amino-2-methyl-1-oxopropan-2-yl)carbamoylamino]-2-hydroxybutanoic acid
CID 107839483
4-[(2-amino-2-ethylbutanoyl)amino]-2-hydroxybutanoic acid
CID 107836178
4-(2-ethylbutanoylamino)-2-hydroxybutanoic acid
CID 107832641
(2S)-2-hydroxy-4-(2-methylbutanoylamino)butanoic acid
CID 107834276
4-(3,3-dimethylbutylcarbamoylamino)-2-hydroxybutanoic acid
CID 107841235
4-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]-2-hydroxybutanoic acid
CID 16107
4-(but-3-en-2-ylcarbamoylamino)-2-hydroxybutanoic acid
CID 107841105
(2S)-2-hydroxy-4-(2-methylpentan-2-ylcarbamoylamino)butanoic acid
CID 107841056

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]butanoic acid?
The IUPAC name of 2-hydroxy-4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]butanoic acid (CID 134329092) is 2-hydroxy-4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]butanoic acid.
What is the SMILES notation for 2-hydroxy-4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]butanoic acid?
The canonical SMILES for 2-hydroxy-4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]butanoic acid is C=CC(=O)NC(C)(C)C(=O)NCCC(O)C(=O)O.
What is the InChIKey of 2-hydroxy-4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]butanoic acid?
The InChIKey is YLVHTCAVOFJKDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O5/c1-4-8(15)13-11(2,3)10(18)12-6-5-7(14)9(16)17/h4,7,14H,1,5-6H2,2-3H3,(H,12,18)(H,13,15)(H,16,17).
What are the key properties of 2-hydroxy-4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]butanoic acid?
2-hydroxy-4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]butanoic acid has a molecular weight of 258.27 g/mol, XLogP of -0.98, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]butanoic acid is sourced from PubChem (CID 134329092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).