4-[(3-hydroxy-2-methylpropyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid

C10H17NO4 — CID 77055671

IUPAC4-[(3-hydroxy-2-methylpropyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NCC(C)CO
InChIInChI=1S/C10H17NO4/c1-6(5-12)4-11-9(13)7(2)8(3)10(14)15/h6,12H,4-5H2,1-3H3,(H,11,13)(H,14,15)
InChIKeyDKPFUIKXLBVKBP-UHFFFAOYSA-N
MW215.25 g/mol
LogP0.15
Rot. Bonds5

About 4-[(3-hydroxy-2-methylpropyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid

4-[(3-hydroxy-2-methylpropyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 77055671) has the molecular formula C10H17NO4 and a molecular weight of 215.25 g/mol. Its IUPAC name is 4-[(3-hydroxy-2-methylpropyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[(3-hydroxy-2-methylpropyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID77055671
Molecular FormulaC10H17NO4
Molecular Weight215.25 g/mol
Exact Mass215.12
IUPAC Name4-[(3-hydroxy-2-methylpropyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NCC(C)CO
InChIInChI=1S/C10H17NO4/c1-6(5-12)4-11-9(13)7(2)8(3)10(14)15/h6,12H,4-5H2,1-3H3,(H,11,13)(H,14,15)
InChIKeyDKPFUIKXLBVKBP-UHFFFAOYSA-N
XLogP0.15
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 50.15
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

4-(2,2-dimethoxyethylamino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992948
4-[(2-hydroxy-3-methoxy-3-oxopropyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 107214916
4-[(3-ethyl-2-hydroxypentyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 114168261
N-(3-hydroxy-2-methylpropyl)-3-oxobutanamide
CID 65036532
2,3-dimethyl-4-[(3-methyl-2-pyrrolidin-1-ylbutyl)amino]-4-oxobut-2-enoic acid
CID 76992850
2,2,2-trifluoro-N-[(2S)-3-hydroxy-2-methylpropyl]acetamide
CID 130006525
2-(2-methylbutylamino)-2-oxoacetic acid
CID 62693347
ethane;N-(3-hydroxy-2-methylpropyl)propanamide
CID 155720922
2-chloro-N-(3-hydroxy-2-methylpropyl)acetamide
CID 65034129
2,3-dimethyl-4-oxo-4-(2,2,2-trifluoroethylamino)but-2-enoic acid
CID 76991747
4-[(3-hydroxy-2-methylpropyl)amino]-4-oxobut-2-enoic acid
CID 77055688
4-amino-N-(3-hydroxy-2-methylpropyl)-2-methylbutanamide
CID 80544789

Frequently Asked Questions

What is the IUPAC name of 4-[(3-hydroxy-2-methylpropyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-[(3-hydroxy-2-methylpropyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid (CID 77055671) is 4-[(3-hydroxy-2-methylpropyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[(3-hydroxy-2-methylpropyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[(3-hydroxy-2-methylpropyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid is CC(C(=O)O)=C(C)C(=O)NCC(C)CO.
What is the InChIKey of 4-[(3-hydroxy-2-methylpropyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is DKPFUIKXLBVKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO4/c1-6(5-12)4-11-9(13)7(2)8(3)10(14)15/h6,12H,4-5H2,1-3H3,(H,11,13)(H,14,15).
What are the key properties of 4-[(3-hydroxy-2-methylpropyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
4-[(3-hydroxy-2-methylpropyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 215.25 g/mol, XLogP of 0.15, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-hydroxy-2-methylpropyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 77055671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).