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

C10H19NO3S — CID 106162370

IUPAC4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-3-methylbut-2-enoic acid
SMILESCSC(CO)C(C)NCC(C)=CC(=O)O
InChIInChI=1S/C10H19NO3S/c1-7(4-10(13)14)5-11-8(2)9(6-12)15-3/h4,8-9,11-12H,5-6H2,1-3H3,(H,13,14)
InChIKeyBJKFOBDHBKZWLR-UHFFFAOYSA-N
MW233.33 g/mol
LogP0.72
Rot. Bonds7

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

4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-3-methylbut-2-enoic acid (PubChem CID 106162370) has the molecular formula C10H19NO3S and a molecular weight of 233.33 g/mol. Its IUPAC name is 4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-3-methylbut-2-enoic acid
PubChem CID106162370
Molecular FormulaC10H19NO3S
Molecular Weight233.33 g/mol
Exact Mass233.11
IUPAC Name4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-3-methylbut-2-enoic acid
SMILESCSC(CO)C(C)NCC(C)=CC(=O)O
InChIInChI=1S/C10H19NO3S/c1-7(4-10(13)14)5-11-8(2)9(6-12)15-3/h4,8-9,11-12H,5-6H2,1-3H3,(H,13,14)
InChIKeyBJKFOBDHBKZWLR-UHFFFAOYSA-N
XLogP0.72
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.33
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-3-methylbut-2-enoic acid with MolForge

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Related Compounds

(Z)-2-methyl-4-[(2-methyl-3-methylsulfanylpropyl)amino]but-2-enoic acid
CID 103251034
3-Methyl-4-[(2-methyl-3-methylsulfanylpropyl)amino]but-2-enoic acid
CID 103251051
(Z)-2-methyl-4-(3-methylsulfanylpropylamino)but-2-enoic acid
CID 103251990
3-Methyl-4-(3-methylsulfanylpropylamino)but-2-enoic acid
CID 103252006
(Z)-4-(4-hydroxybutan-2-ylamino)-2-methylbut-2-enoic acid
CID 103262205
4-(4-Hydroxybutan-2-ylamino)-3-methylbut-2-enoic acid
CID 103262223
(Z)-2-methyl-4-(4-methylsulfanylbutylamino)but-2-enoic acid
CID 103264027
3-Methyl-4-(4-methylsulfanylbutylamino)but-2-enoic acid
CID 103264045
3-Methyl-4-(1-methylsulfinylpropan-2-ylamino)but-2-enoic acid
CID 103264095
(Z)-2-methyl-4-(2-methylsulfanylpropylamino)but-2-enoic acid
CID 103265431
3-Methyl-4-(2-methylsulfanylpropylamino)but-2-enoic acid
CID 103265446
4-[(4-Hydroxy-3-methylbutan-2-yl)amino]-3-methylbut-2-enoic acid
CID 103265796

Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-3-methylbut-2-enoic acid?
The IUPAC name of 4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-3-methylbut-2-enoic acid (CID 106162370) is 4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-3-methylbut-2-enoic acid.
What is the SMILES notation for 4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-3-methylbut-2-enoic acid?
The canonical SMILES for 4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-3-methylbut-2-enoic acid is CSC(CO)C(C)NCC(C)=CC(=O)O.
What is the InChIKey of 4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-3-methylbut-2-enoic acid?
The InChIKey is BJKFOBDHBKZWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO3S/c1-7(4-10(13)14)5-11-8(2)9(6-12)15-3/h4,8-9,11-12H,5-6H2,1-3H3,(H,13,14).
What are the key properties of 4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-3-methylbut-2-enoic acid?
4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-3-methylbut-2-enoic acid has a molecular weight of 233.33 g/mol, XLogP of 0.72, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-3-methylbut-2-enoic acid is sourced from PubChem (CID 106162370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).