4-[(2-hydroxy-2,4-dimethylpentyl)amino]-3-methylbut-2-enoic acid

C12H23NO3 — CID 103256112

IUPAC4-[(2-hydroxy-2,4-dimethylpentyl)amino]-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)CNCC(C)(O)CC(C)C
InChIInChI=1S/C12H23NO3/c1-9(2)6-12(4,16)8-13-7-10(3)5-11(14)15/h5,9,13,16H,6-8H2,1-4H3,(H,14,15)
InChIKeyQBMIXIDDHUGSRM-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.40
Rot. Bonds7

About 4-[(2-hydroxy-2,4-dimethylpentyl)amino]-3-methylbut-2-enoic acid

4-[(2-hydroxy-2,4-dimethylpentyl)amino]-3-methylbut-2-enoic acid (PubChem CID 103256112) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is 4-[(2-hydroxy-2,4-dimethylpentyl)amino]-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-[(2-hydroxy-2,4-dimethylpentyl)amino]-3-methylbut-2-enoic acid
PubChem CID103256112
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name4-[(2-hydroxy-2,4-dimethylpentyl)amino]-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)CNCC(C)(O)CC(C)C
InChIInChI=1S/C12H23NO3/c1-9(2)6-12(4,16)8-13-7-10(3)5-11(14)15/h5,9,13,16H,6-8H2,1-4H3,(H,14,15)
InChIKeyQBMIXIDDHUGSRM-UHFFFAOYSA-N
XLogP1.40
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.40
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

2-[(2-hydroxy-2,4-dimethylpentyl)amino]acetic acid
CID 66178823
3-methyl-4-[(2-methyl-2-methylsulfanylpropyl)amino]but-2-enoic acid
CID 103265343
N-(2-hydroxy-2,4-dimethylpentyl)formamide
CID 66180858
4-(tert-butylamino)-3-methylbut-2-enoic acid
CID 103235172
3-methyl-4-(propan-2-ylamino)but-2-enoic acid
CID 103230324
ethyl 2-[[(2-hydroxy-2,4-dimethylpentyl)amino]methyl]prop-2-enoate
CID 103256132
2-acetamido-N-(2-hydroxy-2,4-dimethylpentyl)acetamide
CID 66178769
1-[[(2R)-2-hydroxypropyl]amino]-2,4-dimethylpentan-2-ol
CID 106932260
3-methyl-4-[2-(3-methylbutoxy)ethylamino]but-2-enoic acid
CID 103246877
2,4-dimethyl-1-(2-phenylprop-2-enylamino)pentan-2-ol
CID 113288185
N-(2-hydroxy-2,4-dimethylpentyl)-2-methylpropanamide
CID 66180454
N-(2-hydroxy-2,4-dimethylpentyl)-2,2-dimethylpropanamide
CID 66180259

Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxy-2,4-dimethylpentyl)amino]-3-methylbut-2-enoic acid?
The IUPAC name of 4-[(2-hydroxy-2,4-dimethylpentyl)amino]-3-methylbut-2-enoic acid (CID 103256112) is 4-[(2-hydroxy-2,4-dimethylpentyl)amino]-3-methylbut-2-enoic acid.
What is the SMILES notation for 4-[(2-hydroxy-2,4-dimethylpentyl)amino]-3-methylbut-2-enoic acid?
The canonical SMILES for 4-[(2-hydroxy-2,4-dimethylpentyl)amino]-3-methylbut-2-enoic acid is CC(=CC(=O)O)CNCC(C)(O)CC(C)C.
What is the InChIKey of 4-[(2-hydroxy-2,4-dimethylpentyl)amino]-3-methylbut-2-enoic acid?
The InChIKey is QBMIXIDDHUGSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-9(2)6-12(4,16)8-13-7-10(3)5-11(14)15/h5,9,13,16H,6-8H2,1-4H3,(H,14,15).
What are the key properties of 4-[(2-hydroxy-2,4-dimethylpentyl)amino]-3-methylbut-2-enoic acid?
4-[(2-hydroxy-2,4-dimethylpentyl)amino]-3-methylbut-2-enoic acid has a molecular weight of 229.32 g/mol, XLogP of 1.40, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxy-2,4-dimethylpentyl)amino]-3-methylbut-2-enoic acid is sourced from PubChem (CID 103256112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).