(2R)-2-[[1-(dimethylamino)-4-methylpentan-2-yl]carbamoylamino]-4-methylsulfanylbutanoic acid

C14H29N3O3S — CID 104910085

IUPAC(2R)-2-[[1-(dimethylamino)-4-methylpentan-2-yl]carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)NC(CC(C)C)CN(C)C)C(=O)O
InChIInChI=1S/C14H29N3O3S/c1-10(2)8-11(9-17(3)4)15-14(20)16-12(13(18)19)6-7-21-5/h10-12H,6-9H2,1-5H3,(H,18,19)(H2,15,16,20)/t11?,12-/m1/s1
InChIKeyHFZXNTBRQKHKCX-PIJUOVFKSA-N
MW319.47 g/mol
LogP1.47
Rot. Bonds10

About (2R)-2-[[1-(dimethylamino)-4-methylpentan-2-yl]carbamoylamino]-4-methylsulfanylbutanoic acid

(2R)-2-[[1-(dimethylamino)-4-methylpentan-2-yl]carbamoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 104910085) has the molecular formula C14H29N3O3S and a molecular weight of 319.47 g/mol. Its IUPAC name is (2R)-2-[[1-(dimethylamino)-4-methylpentan-2-yl]carbamoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[1-(dimethylamino)-4-methylpentan-2-yl]carbamoylamino]-4-methylsulfanylbutanoic acid
PubChem CID104910085
Molecular FormulaC14H29N3O3S
Molecular Weight319.47 g/mol
Exact Mass319.19
IUPAC Name(2R)-2-[[1-(dimethylamino)-4-methylpentan-2-yl]carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)NC(CC(C)C)CN(C)C)C(=O)O
InChIInChI=1S/C14H29N3O3S/c1-10(2)8-11(9-17(3)4)15-14(20)16-12(13(18)19)6-7-21-5/h10-12H,6-9H2,1-5H3,(H,18,19)(H2,15,16,20)/t11?,12-/m1/s1
InChIKeyHFZXNTBRQKHKCX-PIJUOVFKSA-N
XLogP1.47
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[[1-(dimethylamino)-4-methylpentan-2-yl]carbamoylamino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

(2S)-2-[[1-(dimethylamino)-3-methylbutan-2-yl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61478566
2-(4-methylpentan-2-ylcarbamoylamino)-4-methylsulfanylbutanoic acid
CID 61198592
(2S)-4-methylsulfanyl-2-(pentan-3-ylcarbamoylamino)butanoic acid
CID 61187767
2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoylamino]pentanedioic acid
CID 88542904
4-[[1-(dimethylamino)-4-methylpentan-2-yl]carbamoylamino]-2-hydroxybutanoic acid
CID 107839083
2-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 54960068
(2R)-2-(4-ethylsulfanylbutan-2-ylcarbamoylamino)-4-methylsulfanylbutanoic acid
CID 104910637
2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61479056
2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 16792440
(2R)-2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910165
(2R)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104909786
(2S)-2-(2-cyclopentylethylcarbamoylamino)-4-methylsulfanylbutanoic acid
CID 61205924

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[1-(dimethylamino)-4-methylpentan-2-yl]carbamoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-[[1-(dimethylamino)-4-methylpentan-2-yl]carbamoylamino]-4-methylsulfanylbutanoic acid (CID 104910085) is (2R)-2-[[1-(dimethylamino)-4-methylpentan-2-yl]carbamoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-[[1-(dimethylamino)-4-methylpentan-2-yl]carbamoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-[[1-(dimethylamino)-4-methylpentan-2-yl]carbamoylamino]-4-methylsulfanylbutanoic acid is CSCC[C@@H](NC(=O)NC(CC(C)C)CN(C)C)C(=O)O.
What is the InChIKey of (2R)-2-[[1-(dimethylamino)-4-methylpentan-2-yl]carbamoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is HFZXNTBRQKHKCX-PIJUOVFKSA-N. The full InChI is InChI=1S/C14H29N3O3S/c1-10(2)8-11(9-17(3)4)15-14(20)16-12(13(18)19)6-7-21-5/h10-12H,6-9H2,1-5H3,(H,18,19)(H2,15,16,20)/t11?,12-/m1/s1.
What are the key properties of (2R)-2-[[1-(dimethylamino)-4-methylpentan-2-yl]carbamoylamino]-4-methylsulfanylbutanoic acid?
(2R)-2-[[1-(dimethylamino)-4-methylpentan-2-yl]carbamoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 319.47 g/mol, XLogP of 1.47, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[1-(dimethylamino)-4-methylpentan-2-yl]carbamoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 104910085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).