butylcarbamoyl 2-acetamido-3-sulfanylpropanoate

C10H18N2O4S — CID 53436185

IUPACbutylcarbamoyl 2-acetamido-3-sulfanylpropanoate
SMILESCCCCNC(=O)OC(=O)C(CS)NC(C)=O
InChIInChI=1S/C10H18N2O4S/c1-3-4-5-11-10(15)16-9(14)8(6-17)12-7(2)13/h8,17H,3-6H2,1-2H3,(H,11,15)(H,12,13)
InChIKeyGPPFVQSUVOVHJD-UHFFFAOYSA-N
MW262.33 g/mol
LogP0.47
Rot. Bonds6

About butylcarbamoyl 2-acetamido-3-sulfanylpropanoate

butylcarbamoyl 2-acetamido-3-sulfanylpropanoate (PubChem CID 53436185) has the molecular formula C10H18N2O4S and a molecular weight of 262.33 g/mol. Its IUPAC name is butylcarbamoyl 2-acetamido-3-sulfanylpropanoate.

Molecular Properties

Compound Namebutylcarbamoyl 2-acetamido-3-sulfanylpropanoate
PubChem CID53436185
Molecular FormulaC10H18N2O4S
Molecular Weight262.33 g/mol
Exact Mass262.10
IUPAC Namebutylcarbamoyl 2-acetamido-3-sulfanylpropanoate
SMILESCCCCNC(=O)OC(=O)C(CS)NC(C)=O
InChIInChI=1S/C10H18N2O4S/c1-3-4-5-11-10(15)16-9(14)8(6-17)12-7(2)13/h8,17H,3-6H2,1-2H3,(H,11,15)(H,12,13)
InChIKeyGPPFVQSUVOVHJD-UHFFFAOYSA-N
XLogP0.47
TPSA84.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

octyl 2-acetamido-3-sulfanylpropanoate
CID 75292998
4-[(2-acetamido-3-sulfanylpropanoyl)amino]butanamide
CID 107769156
[(2R)-3-methylbutan-2-yl] (2R)-2-acetamido-3-sulfanylpropanoate
CID 170446459
phosphono (2R)-2-acetamido-3-sulfanylpropanoate
CID 174794076
3-methoxypropyl (2R)-2-acetamido-3-sulfanylpropanoate
CID 107775731
2-acetamido-N-[2-(carbamoylamino)ethyl]-3-sulfanylpropanamide
CID 107769803
2-hydroxypropanoyl 2-acetamido-3-sulfanylpropaneperoxoate
CID 138986918
2-trimethoxysilylethyl (2R)-2-acetamido-3-sulfanylpropanoate
CID 90763900
aminomethyl N-butylcarbamate
CID 139491046
ethane;ethyl (2R)-2-(propanoylamino)-3-sulfanylpropanoate
CID 145330835
2-iodopropyl N-butylcarbamate
CID 175153431
2-acetamido-N-[4-[methyl(propan-2-yl)amino]butyl]-3-sulfanylpropanamide
CID 107769401

Frequently Asked Questions

What is the IUPAC name of butylcarbamoyl 2-acetamido-3-sulfanylpropanoate?
The IUPAC name of butylcarbamoyl 2-acetamido-3-sulfanylpropanoate (CID 53436185) is butylcarbamoyl 2-acetamido-3-sulfanylpropanoate.
What is the SMILES notation for butylcarbamoyl 2-acetamido-3-sulfanylpropanoate?
The canonical SMILES for butylcarbamoyl 2-acetamido-3-sulfanylpropanoate is CCCCNC(=O)OC(=O)C(CS)NC(C)=O.
What is the InChIKey of butylcarbamoyl 2-acetamido-3-sulfanylpropanoate?
The InChIKey is GPPFVQSUVOVHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O4S/c1-3-4-5-11-10(15)16-9(14)8(6-17)12-7(2)13/h8,17H,3-6H2,1-2H3,(H,11,15)(H,12,13).
What are the key properties of butylcarbamoyl 2-acetamido-3-sulfanylpropanoate?
butylcarbamoyl 2-acetamido-3-sulfanylpropanoate has a molecular weight of 262.33 g/mol, XLogP of 0.47, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butylcarbamoyl 2-acetamido-3-sulfanylpropanoate is sourced from PubChem (CID 53436185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).