pentyl 2-amino-4-methylsulfonylbutanoate

C10H21NO4S — CID 61302912

IUPACpentyl 2-amino-4-methylsulfonylbutanoate
SMILESCCCCCOC(=O)C(N)CCS(C)(=O)=O
InChIInChI=1S/C10H21NO4S/c1-3-4-5-7-15-10(12)9(11)6-8-16(2,13)14/h9H,3-8,11H2,1-2H3
InChIKeySVEJCZOZFIWLNQ-UHFFFAOYSA-N
MW251.35 g/mol
LogP0.48
Rot. Bonds8

About pentyl 2-amino-4-methylsulfonylbutanoate

pentyl 2-amino-4-methylsulfonylbutanoate (PubChem CID 61302912) has the molecular formula C10H21NO4S and a molecular weight of 251.35 g/mol. Its IUPAC name is pentyl 2-amino-4-methylsulfonylbutanoate.

Molecular Properties

Compound Namepentyl 2-amino-4-methylsulfonylbutanoate
PubChem CID61302912
Molecular FormulaC10H21NO4S
Molecular Weight251.35 g/mol
Exact Mass251.12
IUPAC Namepentyl 2-amino-4-methylsulfonylbutanoate
SMILESCCCCCOC(=O)C(N)CCS(C)(=O)=O
InChIInChI=1S/C10H21NO4S/c1-3-4-5-7-15-10(12)9(11)6-8-16(2,13)14/h9H,3-8,11H2,1-2H3
InChIKeySVEJCZOZFIWLNQ-UHFFFAOYSA-N
XLogP0.48
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-decoxy-4-oxobutane-1-sulfonate
CID 140645560
dodecyl 2-aminododecanoate
CID 175586127
heptyl (2R)-2-aminopentanoate
CID 107565724
hexadecyl (2S)-2-aminohexanoate
CID 10808138
heptyl 2-aminopentanoate
CID 61302463
3-amino-4-butoxy-4-oxobutane-1-sulfonic acid
CID 6426990
dioctadecyl 2-aminopentanedioate
CID 10078023
ditetradecyl 2-aminopentanedioate
CID 14459260
dipentyl (2S)-2-aminopentanedioate;hydrochloride
CID 139951057
dihexyl (2R)-2-aminopentanedioate
CID 87498981
hexyl 2-amino-4-methoxybutanoate
CID 62478651
octyl 2-amino-3-selanylpropanoate
CID 174807396

Frequently Asked Questions

What is the IUPAC name of pentyl 2-amino-4-methylsulfonylbutanoate?
The IUPAC name of pentyl 2-amino-4-methylsulfonylbutanoate (CID 61302912) is pentyl 2-amino-4-methylsulfonylbutanoate.
What is the SMILES notation for pentyl 2-amino-4-methylsulfonylbutanoate?
The canonical SMILES for pentyl 2-amino-4-methylsulfonylbutanoate is CCCCCOC(=O)C(N)CCS(C)(=O)=O.
What is the InChIKey of pentyl 2-amino-4-methylsulfonylbutanoate?
The InChIKey is SVEJCZOZFIWLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO4S/c1-3-4-5-7-15-10(12)9(11)6-8-16(2,13)14/h9H,3-8,11H2,1-2H3.
What are the key properties of pentyl 2-amino-4-methylsulfonylbutanoate?
pentyl 2-amino-4-methylsulfonylbutanoate has a molecular weight of 251.35 g/mol, XLogP of 0.48, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-amino-4-methylsulfonylbutanoate is sourced from PubChem (CID 61302912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).