3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-5,5-dimethylhexanoic acid

C13H26N2O3S — CID 104909092

IUPAC3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-5,5-dimethylhexanoic acid
SMILESCSCC[C@@H](N)C(=O)NC(CC(=O)O)CC(C)(C)C
InChIInChI=1S/C13H26N2O3S/c1-13(2,3)8-9(7-11(16)17)15-12(18)10(14)5-6-19-4/h9-10H,5-8,14H2,1-4H3,(H,15,18)(H,16,17)/t9?,10-/m1/s1
InChIKeyAREKUHGXMIZTIM-QVDQXJPCSA-N
MW290.43 g/mol
LogP1.46
Rot. Bonds8

About 3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-5,5-dimethylhexanoic acid

3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-5,5-dimethylhexanoic acid (PubChem CID 104909092) has the molecular formula C13H26N2O3S and a molecular weight of 290.43 g/mol. Its IUPAC name is 3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-5,5-dimethylhexanoic acid.

Molecular Properties

Compound Name3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-5,5-dimethylhexanoic acid
PubChem CID104909092
Molecular FormulaC13H26N2O3S
Molecular Weight290.43 g/mol
Exact Mass290.17
IUPAC Name3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-5,5-dimethylhexanoic acid
SMILESCSCC[C@@H](N)C(=O)NC(CC(=O)O)CC(C)(C)C
InChIInChI=1S/C13H26N2O3S/c1-13(2,3)8-9(7-11(16)17)15-12(18)10(14)5-6-19-4/h9-10H,5-8,14H2,1-4H3,(H,15,18)(H,16,17)/t9?,10-/m1/s1
InChIKeyAREKUHGXMIZTIM-QVDQXJPCSA-N
XLogP1.46
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

3-[[(2R)-2-aminopentanoyl]amino]-5,5-dimethylhexanoic acid
CID 107570673
3-[[(2S)-2-aminohexanoyl]amino]-5,5-dimethylhexanoic acid
CID 107146590
(2R)-2-amino-4-methylsulfanyl-N-(1-methylsulfanylbutan-2-yl)butanamide
CID 104909088
3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid
CID 104908582
(2S)-2-amino-N-(3,3-dimethylbutan-2-yl)-4-methylsulfanylbutanamide
CID 103832925
3-[[(2R)-2-amino-3-methylbutanoyl]amino]-5,5-dimethylhexanoic acid
CID 104867277
2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]butanedioic acid
CID 18222968
(2S)-2-amino-4-methylsulfanylbutanoic acid;2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoic acid
CID 88820578
(2R)-2-[[(2R)-2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 133109042
2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]butanoic acid
CID 61159666
4-amino-2-[[2-[[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoic acid
CID 18311101
(3S)-3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 22796355

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-5,5-dimethylhexanoic acid?
The IUPAC name of 3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-5,5-dimethylhexanoic acid (CID 104909092) is 3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-5,5-dimethylhexanoic acid.
What is the SMILES notation for 3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-5,5-dimethylhexanoic acid?
The canonical SMILES for 3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-5,5-dimethylhexanoic acid is CSCC[C@@H](N)C(=O)NC(CC(=O)O)CC(C)(C)C.
What is the InChIKey of 3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-5,5-dimethylhexanoic acid?
The InChIKey is AREKUHGXMIZTIM-QVDQXJPCSA-N. The full InChI is InChI=1S/C13H26N2O3S/c1-13(2,3)8-9(7-11(16)17)15-12(18)10(14)5-6-19-4/h9-10H,5-8,14H2,1-4H3,(H,15,18)(H,16,17)/t9?,10-/m1/s1.
What are the key properties of 3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-5,5-dimethylhexanoic acid?
3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-5,5-dimethylhexanoic acid has a molecular weight of 290.43 g/mol, XLogP of 1.46, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-5,5-dimethylhexanoic acid is sourced from PubChem (CID 104909092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).