2-[[cyclobutylmethyl(ethyl)carbamoyl]amino]-4-methylsulfonylbutanoic acid

C13H24N2O5S — CID 107400162

IUPAC2-[[cyclobutylmethyl(ethyl)carbamoyl]amino]-4-methylsulfonylbutanoic acid
SMILESCCN(CC1CCC1)C(=O)NC(CCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C13H24N2O5S/c1-3-15(9-10-5-4-6-10)13(18)14-11(12(16)17)7-8-21(2,19)20/h10-11H,3-9H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyPQWIAPHYTOAODU-UHFFFAOYSA-N
MW320.41 g/mol
LogP0.71
Rot. Bonds8

About 2-[[cyclobutylmethyl(ethyl)carbamoyl]amino]-4-methylsulfonylbutanoic acid

2-[[cyclobutylmethyl(ethyl)carbamoyl]amino]-4-methylsulfonylbutanoic acid (PubChem CID 107400162) has the molecular formula C13H24N2O5S and a molecular weight of 320.41 g/mol. Its IUPAC name is 2-[[cyclobutylmethyl(ethyl)carbamoyl]amino]-4-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name2-[[cyclobutylmethyl(ethyl)carbamoyl]amino]-4-methylsulfonylbutanoic acid
PubChem CID107400162
Molecular FormulaC13H24N2O5S
Molecular Weight320.41 g/mol
Exact Mass320.14
IUPAC Name2-[[cyclobutylmethyl(ethyl)carbamoyl]amino]-4-methylsulfonylbutanoic acid
SMILESCCN(CC1CCC1)C(=O)NC(CCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C13H24N2O5S/c1-3-15(9-10-5-4-6-10)13(18)14-11(12(16)17)7-8-21(2,19)20/h10-11H,3-9H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyPQWIAPHYTOAODU-UHFFFAOYSA-N
XLogP0.71
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[cyclobutylmethyl(ethyl)carbamoyl]amino]pentanoic acid
CID 107567865
2-[[ethyl(2-hydroxyethyl)carbamoyl]amino]-4-methylsulfonylbutanoic acid
CID 61207451
2-[[cyclobutylmethyl(ethyl)carbamoyl]amino]pent-4-enoic acid
CID 107400107
2-[bis(2-hydroxyethyl)carbamoylamino]-4-methylsulfonylbutanoic acid
CID 61233958
(2R)-4-amino-2-[[cyclopropylmethyl(ethyl)carbamoyl]amino]-4-oxobutanoic acid
CID 114005659
(2S)-4-amino-2-[[cyclopropylmethyl(ethyl)carbamoyl]amino]-4-oxobutanoic acid
CID 63955055
2-[(2-cyclohexylacetyl)amino]-4-methylsulfonylbutanoic acid
CID 43107936
(2R)-2-[[cyclobutylmethyl(methyl)carbamoyl]amino]-3-hydroxypropanoic acid
CID 80756889
2-[[[cyclobutylmethyl(ethyl)carbamoyl]amino]methyl]butanoic acid
CID 107400099
2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]-4-methylsulfonylbutanoic acid
CID 113426163
2-[(2-ethylpiperidine-1-carbonyl)amino]-4-methylsulfonylbutanoic acid
CID 61196765
2-[[cyclopropylmethyl(ethyl)carbamoyl]amino]-3-methylbutanoic acid
CID 63954013

Frequently Asked Questions

What is the IUPAC name of 2-[[cyclobutylmethyl(ethyl)carbamoyl]amino]-4-methylsulfonylbutanoic acid?
The IUPAC name of 2-[[cyclobutylmethyl(ethyl)carbamoyl]amino]-4-methylsulfonylbutanoic acid (CID 107400162) is 2-[[cyclobutylmethyl(ethyl)carbamoyl]amino]-4-methylsulfonylbutanoic acid.
What is the SMILES notation for 2-[[cyclobutylmethyl(ethyl)carbamoyl]amino]-4-methylsulfonylbutanoic acid?
The canonical SMILES for 2-[[cyclobutylmethyl(ethyl)carbamoyl]amino]-4-methylsulfonylbutanoic acid is CCN(CC1CCC1)C(=O)NC(CCS(C)(=O)=O)C(=O)O.
What is the InChIKey of 2-[[cyclobutylmethyl(ethyl)carbamoyl]amino]-4-methylsulfonylbutanoic acid?
The InChIKey is PQWIAPHYTOAODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O5S/c1-3-15(9-10-5-4-6-10)13(18)14-11(12(16)17)7-8-21(2,19)20/h10-11H,3-9H2,1-2H3,(H,14,18)(H,16,17).
What are the key properties of 2-[[cyclobutylmethyl(ethyl)carbamoyl]amino]-4-methylsulfonylbutanoic acid?
2-[[cyclobutylmethyl(ethyl)carbamoyl]amino]-4-methylsulfonylbutanoic acid has a molecular weight of 320.41 g/mol, XLogP of 0.71, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclobutylmethyl(ethyl)carbamoyl]amino]-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 107400162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).