(2R)-2-[[3-(dimethylamino)propyl-ethylcarbamoyl]amino]-4-methylsulfanylbutanoic acid

C13H27N3O3S — CID 102995366

IUPAC(2R)-2-[[3-(dimethylamino)propyl-ethylcarbamoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCCN(CCCN(C)C)C(=O)N[C@H](CCSC)C(=O)O
InChIInChI=1S/C13H27N3O3S/c1-5-16(9-6-8-15(2)3)13(19)14-11(12(17)18)7-10-20-4/h11H,5-10H2,1-4H3,(H,14,19)(H,17,18)/t11-/m1/s1
InChIKeyAMFFTLNSCPKJPU-LLVKDONJSA-N
MW305.44 g/mol
LogP1.18
Rot. Bonds10

About (2R)-2-[[3-(dimethylamino)propyl-ethylcarbamoyl]amino]-4-methylsulfanylbutanoic acid

(2R)-2-[[3-(dimethylamino)propyl-ethylcarbamoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 102995366) has the molecular formula C13H27N3O3S and a molecular weight of 305.44 g/mol. Its IUPAC name is (2R)-2-[[3-(dimethylamino)propyl-ethylcarbamoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[3-(dimethylamino)propyl-ethylcarbamoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID102995366
Molecular FormulaC13H27N3O3S
Molecular Weight305.44 g/mol
Exact Mass305.18
IUPAC Name(2R)-2-[[3-(dimethylamino)propyl-ethylcarbamoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCCN(CCCN(C)C)C(=O)N[C@H](CCSC)C(=O)O
InChIInChI=1S/C13H27N3O3S/c1-5-16(9-6-8-15(2)3)13(19)14-11(12(17)18)7-10-20-4/h11H,5-10H2,1-4H3,(H,14,19)(H,17,18)/t11-/m1/s1
InChIKeyAMFFTLNSCPKJPU-LLVKDONJSA-N
XLogP1.18
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[ethyl(3-hydroxypropyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104910595
(2S)-2-[[ethyl(propyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 61195653
2-(diethylcarbamoylamino)-4-methylsulfanylbutanoic acid
CID 61186777
2-[[ethyl(2-methoxyethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 54948450
(2R)-5-amino-2-[[3-(dimethylamino)propyl-ethylcarbamoyl]amino]-5-oxopentanoic acid
CID 107831192
(2S)-2-[[2-cyanoethyl(ethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 54988459
(2R)-2-[[ethyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104906564
2-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 61184704
(2R)-2-[[butyl(ethyl)carbamoyl]amino]pentanoic acid
CID 107565990
2-[19-(dimethylamino)nonadecanoylamino]-4-methylsulfanylbutanoic acid
CID 130455615
2-[[butan-2-yl(ethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 61197578
2-[[methyl(pentan-3-yl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 61202519

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[3-(dimethylamino)propyl-ethylcarbamoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-[[3-(dimethylamino)propyl-ethylcarbamoyl]amino]-4-methylsulfanylbutanoic acid (CID 102995366) is (2R)-2-[[3-(dimethylamino)propyl-ethylcarbamoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-[[3-(dimethylamino)propyl-ethylcarbamoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-[[3-(dimethylamino)propyl-ethylcarbamoyl]amino]-4-methylsulfanylbutanoic acid is CCN(CCCN(C)C)C(=O)N[C@H](CCSC)C(=O)O.
What is the InChIKey of (2R)-2-[[3-(dimethylamino)propyl-ethylcarbamoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is AMFFTLNSCPKJPU-LLVKDONJSA-N. The full InChI is InChI=1S/C13H27N3O3S/c1-5-16(9-6-8-15(2)3)13(19)14-11(12(17)18)7-10-20-4/h11H,5-10H2,1-4H3,(H,14,19)(H,17,18)/t11-/m1/s1.
What are the key properties of (2R)-2-[[3-(dimethylamino)propyl-ethylcarbamoyl]amino]-4-methylsulfanylbutanoic acid?
(2R)-2-[[3-(dimethylamino)propyl-ethylcarbamoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 305.44 g/mol, XLogP of 1.18, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[3-(dimethylamino)propyl-ethylcarbamoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 102995366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).