(2S)-2-[[1-(dimethylamino)cyclobutyl]methylcarbamoylamino]-4-methylsulfanylbutanoic acid

C13H25N3O3S — CID 105419519

IUPAC(2S)-2-[[1-(dimethylamino)cyclobutyl]methylcarbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)NCC1(N(C)C)CCC1)C(=O)O
InChIInChI=1S/C13H25N3O3S/c1-16(2)13(6-4-7-13)9-14-12(19)15-10(11(17)18)5-8-20-3/h10H,4-9H2,1-3H3,(H,17,18)(H2,14,15,19)/t10-/m0/s1
InChIKeyPSBSNYVNBIOHBF-JTQLQIEISA-N
MW303.43 g/mol
LogP0.98
Rot. Bonds8

About (2S)-2-[[1-(dimethylamino)cyclobutyl]methylcarbamoylamino]-4-methylsulfanylbutanoic acid

(2S)-2-[[1-(dimethylamino)cyclobutyl]methylcarbamoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 105419519) has the molecular formula C13H25N3O3S and a molecular weight of 303.43 g/mol. Its IUPAC name is (2S)-2-[[1-(dimethylamino)cyclobutyl]methylcarbamoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-(dimethylamino)cyclobutyl]methylcarbamoylamino]-4-methylsulfanylbutanoic acid
PubChem CID105419519
Molecular FormulaC13H25N3O3S
Molecular Weight303.43 g/mol
Exact Mass303.16
IUPAC Name(2S)-2-[[1-(dimethylamino)cyclobutyl]methylcarbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)NCC1(N(C)C)CCC1)C(=O)O
InChIInChI=1S/C13H25N3O3S/c1-16(2)13(6-4-7-13)9-14-12(19)15-10(11(17)18)5-8-20-3/h10H,4-9H2,1-3H3,(H,17,18)(H2,14,15,19)/t10-/m0/s1
InChIKeyPSBSNYVNBIOHBF-JTQLQIEISA-N
XLogP0.98
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[1-(dimethylamino)cyclobutyl]methylcarbamoylamino]pentanoic acid
CID 107567774
2-[[1-(dimethylamino)cyclobutyl]methylcarbamoylamino]pentanedioic acid
CID 105419575
2-[[1-(dimethylamino)cyclobutyl]methylcarbamoylamino]hexanoic acid
CID 105419510
(2S)-2-[[1-(dimethylamino)cyclopentyl]methylcarbamoylamino]hexanoic acid
CID 107146456
2-[[1-(dimethylamino)cyclobutyl]methylcarbamoylamino]pent-4-ynoic acid
CID 105419566
(2S)-2-[(1,4-dimethylpiperidin-4-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 107164845
(2S)-4-amino-2-[[1-(dimethylamino)cyclopentyl]methylcarbamoylamino]-4-oxobutanoic acid
CID 83113497
1-[[1-(dimethylamino)cyclobutyl]methyl]-3-propan-2-ylurea
CID 105408997
2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 16792440
(2R)-2-[(1-methylcyclohexyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910190
2-[2-[cyclopentyl(methyl)amino]ethylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 63316569
(2S)-2-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 104764201

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-(dimethylamino)cyclobutyl]methylcarbamoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[1-(dimethylamino)cyclobutyl]methylcarbamoylamino]-4-methylsulfanylbutanoic acid (CID 105419519) is (2S)-2-[[1-(dimethylamino)cyclobutyl]methylcarbamoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[1-(dimethylamino)cyclobutyl]methylcarbamoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[1-(dimethylamino)cyclobutyl]methylcarbamoylamino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)NCC1(N(C)C)CCC1)C(=O)O.
What is the InChIKey of (2S)-2-[[1-(dimethylamino)cyclobutyl]methylcarbamoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is PSBSNYVNBIOHBF-JTQLQIEISA-N. The full InChI is InChI=1S/C13H25N3O3S/c1-16(2)13(6-4-7-13)9-14-12(19)15-10(11(17)18)5-8-20-3/h10H,4-9H2,1-3H3,(H,17,18)(H2,14,15,19)/t10-/m0/s1.
What are the key properties of (2S)-2-[[1-(dimethylamino)cyclobutyl]methylcarbamoylamino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[1-(dimethylamino)cyclobutyl]methylcarbamoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 303.43 g/mol, XLogP of 0.98, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-(dimethylamino)cyclobutyl]methylcarbamoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 105419519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).