3-hydroxy-3-methyl-4-(2-prop-2-ynylsulfanylethylcarbamoylamino)butanoic acid

C11H18N2O4S — CID 114187991

IUPAC3-hydroxy-3-methyl-4-(2-prop-2-ynylsulfanylethylcarbamoylamino)butanoic acid
SMILESC#CCSCCNC(=O)NCC(C)(O)CC(=O)O
InChIInChI=1S/C11H18N2O4S/c1-3-5-18-6-4-12-10(16)13-8-11(2,17)7-9(14)15/h1,17H,4-8H2,2H3,(H,14,15)(H2,12,13,16)
InChIKeyZVPAYUASDVEHHW-UHFFFAOYSA-N
MW274.34 g/mol
LogP-0.12
Rot. Bonds8

About 3-hydroxy-3-methyl-4-(2-prop-2-ynylsulfanylethylcarbamoylamino)butanoic acid

3-hydroxy-3-methyl-4-(2-prop-2-ynylsulfanylethylcarbamoylamino)butanoic acid (PubChem CID 114187991) has the molecular formula C11H18N2O4S and a molecular weight of 274.34 g/mol. Its IUPAC name is 3-hydroxy-3-methyl-4-(2-prop-2-ynylsulfanylethylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name3-hydroxy-3-methyl-4-(2-prop-2-ynylsulfanylethylcarbamoylamino)butanoic acid
PubChem CID114187991
Molecular FormulaC11H18N2O4S
Molecular Weight274.34 g/mol
Exact Mass274.10
IUPAC Name3-hydroxy-3-methyl-4-(2-prop-2-ynylsulfanylethylcarbamoylamino)butanoic acid
SMILESC#CCSCCNC(=O)NCC(C)(O)CC(=O)O
InChIInChI=1S/C11H18N2O4S/c1-3-5-18-6-4-12-10(16)13-8-11(2,17)7-9(14)15/h1,17H,4-8H2,2H3,(H,14,15)(H2,12,13,16)
InChIKeyZVPAYUASDVEHHW-UHFFFAOYSA-N
XLogP-0.12
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 5-0.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-prop-2-ynylsulfanylethylcarbamoylamino)propanoic acid
CID 106431182
2-methyl-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)butanoic acid
CID 106431208
3-hydroxy-3-methyl-4-(2-methylsulfonylethylcarbamoylamino)butanoic acid
CID 66001615
3-amino-3-methyl-N-(2-prop-2-ynylsulfanylethyl)butanamide
CID 106428040
3-hydroxy-3-methyl-4-(methylcarbamoylamino)butanoic acid
CID 66003379
2,2-dimethyl-3-(2-prop-2-ynylsulfanylethylamino)propanoic acid
CID 106428755
3-(but-3-ynylcarbamoylamino)-2-hydroxy-2-methylpropanoic acid
CID 66175324
3-hydroxy-4-[(2-methoxy-2-oxoethyl)carbamoylamino]-3-methylbutanoic acid
CID 66001000
4-[(2-amino-2-oxoethyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66003778
3-hydroxy-3-methyl-4-(2-methylbutylcarbamoylamino)butanoic acid
CID 66003618
3-hydroxy-3-methyl-4-(2-phenylethylcarbamoylamino)butanoic acid
CID 66002791
5-(2-prop-2-ynylsulfanylethylcarbamoylamino)hexanoic acid
CID 106430987

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-methyl-4-(2-prop-2-ynylsulfanylethylcarbamoylamino)butanoic acid?
The IUPAC name of 3-hydroxy-3-methyl-4-(2-prop-2-ynylsulfanylethylcarbamoylamino)butanoic acid (CID 114187991) is 3-hydroxy-3-methyl-4-(2-prop-2-ynylsulfanylethylcarbamoylamino)butanoic acid.
What is the SMILES notation for 3-hydroxy-3-methyl-4-(2-prop-2-ynylsulfanylethylcarbamoylamino)butanoic acid?
The canonical SMILES for 3-hydroxy-3-methyl-4-(2-prop-2-ynylsulfanylethylcarbamoylamino)butanoic acid is C#CCSCCNC(=O)NCC(C)(O)CC(=O)O.
What is the InChIKey of 3-hydroxy-3-methyl-4-(2-prop-2-ynylsulfanylethylcarbamoylamino)butanoic acid?
The InChIKey is ZVPAYUASDVEHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O4S/c1-3-5-18-6-4-12-10(16)13-8-11(2,17)7-9(14)15/h1,17H,4-8H2,2H3,(H,14,15)(H2,12,13,16).
What are the key properties of 3-hydroxy-3-methyl-4-(2-prop-2-ynylsulfanylethylcarbamoylamino)butanoic acid?
3-hydroxy-3-methyl-4-(2-prop-2-ynylsulfanylethylcarbamoylamino)butanoic acid has a molecular weight of 274.34 g/mol, XLogP of -0.12, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-methyl-4-(2-prop-2-ynylsulfanylethylcarbamoylamino)butanoic acid is sourced from PubChem (CID 114187991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).