4-[(4-hydroxy-2-methylbutan-2-yl)amino]-3-methylbut-2-enoic acid

C10H19NO3 — CID 103267776

IUPAC4-[(4-hydroxy-2-methylbutan-2-yl)amino]-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)CNC(C)(C)CCO
InChIInChI=1S/C10H19NO3/c1-8(6-9(13)14)7-11-10(2,3)4-5-12/h6,11-12H,4-5,7H2,1-3H3,(H,13,14)
InChIKeyDHRWFSXFTHLTRX-UHFFFAOYSA-N
MW201.27 g/mol
LogP0.77
Rot. Bonds6

About 4-[(4-hydroxy-2-methylbutan-2-yl)amino]-3-methylbut-2-enoic acid

4-[(4-hydroxy-2-methylbutan-2-yl)amino]-3-methylbut-2-enoic acid (PubChem CID 103267776) has the molecular formula C10H19NO3 and a molecular weight of 201.27 g/mol. Its IUPAC name is 4-[(4-hydroxy-2-methylbutan-2-yl)amino]-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-[(4-hydroxy-2-methylbutan-2-yl)amino]-3-methylbut-2-enoic acid
PubChem CID103267776
Molecular FormulaC10H19NO3
Molecular Weight201.27 g/mol
Exact Mass201.14
IUPAC Name4-[(4-hydroxy-2-methylbutan-2-yl)amino]-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)CNC(C)(C)CCO
InChIInChI=1S/C10H19NO3/c1-8(6-9(13)14)7-11-10(2,3)4-5-12/h6,11-12H,4-5,7H2,1-3H3,(H,13,14)
InChIKeyDHRWFSXFTHLTRX-UHFFFAOYSA-N
XLogP0.77
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 50.77
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-(tert-butylamino)-3-methylbut-2-enoic acid
CID 103235172
4-[(1-methoxy-2-methylpropan-2-yl)amino]-3-methylbut-2-enoic acid
CID 103264516
4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-methylbut-2-enoic acid
CID 107853982
3-methyl-4-[(2-methylpropan-2-yl)oxyamino]but-2-enoic acid
CID 103261394
4-(4-hydroxybutan-2-ylamino)-3-methylbut-2-enoic acid
CID 103262223
3-methyl-4-[(2-methyl-2-methylsulfanylpropyl)amino]but-2-enoic acid
CID 103265343
3-methyl-4-(propan-2-ylamino)but-2-enoic acid
CID 103230324
(E)-7-hydroxy-3,7-dimethyloct-2-enoic acid
CID 15726749
4-[(2-hydroxy-2,4-dimethylpentyl)amino]-3-methylbut-2-enoic acid
CID 103256112
3-methyl-4-(2,2,2-trifluoroethoxyamino)but-2-enoic acid
CID 103261634
(E)-3-methylpent-2-enoic acid
CID 5473433
2-acetamido-N-(4-hydroxy-2-methylbutan-2-yl)acetamide
CID 115968810

Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxy-2-methylbutan-2-yl)amino]-3-methylbut-2-enoic acid?
The IUPAC name of 4-[(4-hydroxy-2-methylbutan-2-yl)amino]-3-methylbut-2-enoic acid (CID 103267776) is 4-[(4-hydroxy-2-methylbutan-2-yl)amino]-3-methylbut-2-enoic acid.
What is the SMILES notation for 4-[(4-hydroxy-2-methylbutan-2-yl)amino]-3-methylbut-2-enoic acid?
The canonical SMILES for 4-[(4-hydroxy-2-methylbutan-2-yl)amino]-3-methylbut-2-enoic acid is CC(=CC(=O)O)CNC(C)(C)CCO.
What is the InChIKey of 4-[(4-hydroxy-2-methylbutan-2-yl)amino]-3-methylbut-2-enoic acid?
The InChIKey is DHRWFSXFTHLTRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO3/c1-8(6-9(13)14)7-11-10(2,3)4-5-12/h6,11-12H,4-5,7H2,1-3H3,(H,13,14).
What are the key properties of 4-[(4-hydroxy-2-methylbutan-2-yl)amino]-3-methylbut-2-enoic acid?
4-[(4-hydroxy-2-methylbutan-2-yl)amino]-3-methylbut-2-enoic acid has a molecular weight of 201.27 g/mol, XLogP of 0.77, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxy-2-methylbutan-2-yl)amino]-3-methylbut-2-enoic acid is sourced from PubChem (CID 103267776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).