4-[(1-hydroxy-4-methylpentan-2-yl)amino]-3-methylbut-2-enoic acid

C11H21NO3 — CID 103243037

IUPAC4-[(1-hydroxy-4-methylpentan-2-yl)amino]-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)CNC(CO)CC(C)C
InChIInChI=1S/C11H21NO3/c1-8(2)4-10(7-13)12-6-9(3)5-11(14)15/h5,8,10,12-13H,4,6-7H2,1-3H3,(H,14,15)
InChIKeyFZYCQMQNDKRIHY-UHFFFAOYSA-N
MW215.29 g/mol
LogP1.01
Rot. Bonds7

About 4-[(1-hydroxy-4-methylpentan-2-yl)amino]-3-methylbut-2-enoic acid

4-[(1-hydroxy-4-methylpentan-2-yl)amino]-3-methylbut-2-enoic acid (PubChem CID 103243037) has the molecular formula C11H21NO3 and a molecular weight of 215.29 g/mol. Its IUPAC name is 4-[(1-hydroxy-4-methylpentan-2-yl)amino]-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-[(1-hydroxy-4-methylpentan-2-yl)amino]-3-methylbut-2-enoic acid
PubChem CID103243037
Molecular FormulaC11H21NO3
Molecular Weight215.29 g/mol
Exact Mass215.15
IUPAC Name4-[(1-hydroxy-4-methylpentan-2-yl)amino]-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)CNC(CO)CC(C)C
InChIInChI=1S/C11H21NO3/c1-8(2)4-10(7-13)12-6-9(3)5-11(14)15/h5,8,10,12-13H,4,6-7H2,1-3H3,(H,14,15)
InChIKeyFZYCQMQNDKRIHY-UHFFFAOYSA-N
XLogP1.01
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.29
LogP ≤ 51.01
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

N-(1-hydroxy-4-methylpentan-2-yl)-3-methylbut-2-enamide
CID 61245733
4-[(1-Hydroxy-4-methylpentan-2-yl)amino]-4-oxobut-2-enoic acid
CID 61247149
4-[(1-Hydroxy-4-methylpentan-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992575
ethyl (E)-4-[(1-hydroxy-4-methylpentan-2-yl)amino]but-2-enoate
CID 80547254
(E)-4-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-4-oxobut-2-enoic acid
CID 102096046
4-(1,3-Dihydroxypropan-2-ylamino)-3-methylbut-2-enoic acid
CID 103237020
(Z)-2-methyl-4-(4-methylpentan-2-ylamino)but-2-enoic acid
CID 103237637
3-Methyl-4-(4-methylpentan-2-ylamino)but-2-enoic acid
CID 103237652
(Z)-4-(1-hydroxybutan-2-ylamino)-2-methylbut-2-enoic acid
CID 103237986
4-(1-Hydroxybutan-2-ylamino)-3-methylbut-2-enoic acid
CID 103238003
4-[(1-Hydroxy-2-methylpropan-2-yl)amino]-3-methylbut-2-enoic acid
CID 103238057
4-(1-Hydroxypropan-2-ylamino)-3-methylbut-2-enoic acid
CID 103238288

Frequently Asked Questions

What is the IUPAC name of 4-[(1-hydroxy-4-methylpentan-2-yl)amino]-3-methylbut-2-enoic acid?
The IUPAC name of 4-[(1-hydroxy-4-methylpentan-2-yl)amino]-3-methylbut-2-enoic acid (CID 103243037) is 4-[(1-hydroxy-4-methylpentan-2-yl)amino]-3-methylbut-2-enoic acid.
What is the SMILES notation for 4-[(1-hydroxy-4-methylpentan-2-yl)amino]-3-methylbut-2-enoic acid?
The canonical SMILES for 4-[(1-hydroxy-4-methylpentan-2-yl)amino]-3-methylbut-2-enoic acid is CC(=CC(=O)O)CNC(CO)CC(C)C.
What is the InChIKey of 4-[(1-hydroxy-4-methylpentan-2-yl)amino]-3-methylbut-2-enoic acid?
The InChIKey is FZYCQMQNDKRIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3/c1-8(2)4-10(7-13)12-6-9(3)5-11(14)15/h5,8,10,12-13H,4,6-7H2,1-3H3,(H,14,15).
What are the key properties of 4-[(1-hydroxy-4-methylpentan-2-yl)amino]-3-methylbut-2-enoic acid?
4-[(1-hydroxy-4-methylpentan-2-yl)amino]-3-methylbut-2-enoic acid has a molecular weight of 215.29 g/mol, XLogP of 1.01, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-hydroxy-4-methylpentan-2-yl)amino]-3-methylbut-2-enoic acid is sourced from PubChem (CID 103243037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).