(3S)-3-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]-5-methylhexanoic acid

C13H26N2O3S — CID 65494329

IUPAC(3S)-3-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]-5-methylhexanoic acid
SMILESCSCC[C@H](N)C(=O)NC[C@H](CC(=O)O)CC(C)C
InChIInChI=1S/C13H26N2O3S/c1-9(2)6-10(7-12(16)17)8-15-13(18)11(14)4-5-19-3/h9-11H,4-8,14H2,1-3H3,(H,15,18)(H,16,17)/t10-,11-/m0/s1
InChIKeyCIVHVPAYAQSEAY-QWRGUYRKSA-N
MW290.43 g/mol
LogP1.32
Rot. Bonds10

About (3S)-3-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]-5-methylhexanoic acid

(3S)-3-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]-5-methylhexanoic acid (PubChem CID 65494329) has the molecular formula C13H26N2O3S and a molecular weight of 290.43 g/mol. Its IUPAC name is (3S)-3-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]-5-methylhexanoic acid.

Molecular Properties

Compound Name(3S)-3-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]-5-methylhexanoic acid
PubChem CID65494329
Molecular FormulaC13H26N2O3S
Molecular Weight290.43 g/mol
Exact Mass290.17
IUPAC Name(3S)-3-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]-5-methylhexanoic acid
SMILESCSCC[C@H](N)C(=O)NC[C@H](CC(=O)O)CC(C)C
InChIInChI=1S/C13H26N2O3S/c1-9(2)6-10(7-12(16)17)8-15-13(18)11(14)4-5-19-3/h9-11H,4-8,14H2,1-3H3,(H,15,18)(H,16,17)/t10-,11-/m0/s1
InChIKeyCIVHVPAYAQSEAY-QWRGUYRKSA-N
XLogP1.32
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3S)-3-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]-5-methylhexanoic acid with MolForge

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Related Compounds

3-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]pentanoic acid
CID 81072542
3-[[[(2R)-2-amino-4-methylpentanoyl]amino]methyl]-5-methylhexanoic acid
CID 104903629
(2S)-2-amino-N-[2-(2-hydroxyethyl)-4-methylpentyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119343091
(2R)-2-amino-N-[(2S)-2-hydroxypropyl]-4-methylsulfanylbutanamide
CID 96904293
5-methyl-3-[(2-methylpropanoylamino)methyl]hexanoic acid
CID 65492879
3-[[(2-amino-4-methylpentanoyl)amino]methyl]-5-methylheptanoic acid
CID 11185289
2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]butanedioic acid
CID 18222872
(2R)-2-amino-N-(2-methylbutyl)-4-methylsulfanylbutanamide
CID 104908379
3-[[[(2S)-2-amino-4-methylpentanoyl]amino]methyl]-5-methylnonanoic acid
CID 87608945
(3R)-3-[[[(2R,3S)-2-amino-3-methylpentanoyl]amino]methyl]-5-methylhexanoic acid
CID 124678536
5-methyl-3-[(2-methylbutanoylamino)methyl]hexanoic acid
CID 65495173
(3S)-4-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid;hydrochloride
CID 22796366

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]-5-methylhexanoic acid?
The IUPAC name of (3S)-3-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]-5-methylhexanoic acid (CID 65494329) is (3S)-3-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]-5-methylhexanoic acid.
What is the SMILES notation for (3S)-3-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]-5-methylhexanoic acid?
The canonical SMILES for (3S)-3-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]-5-methylhexanoic acid is CSCC[C@H](N)C(=O)NC[C@H](CC(=O)O)CC(C)C.
What is the InChIKey of (3S)-3-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]-5-methylhexanoic acid?
The InChIKey is CIVHVPAYAQSEAY-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H26N2O3S/c1-9(2)6-10(7-12(16)17)8-15-13(18)11(14)4-5-19-3/h9-11H,4-8,14H2,1-3H3,(H,15,18)(H,16,17)/t10-,11-/m0/s1.
What are the key properties of (3S)-3-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]-5-methylhexanoic acid?
(3S)-3-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]-5-methylhexanoic acid has a molecular weight of 290.43 g/mol, XLogP of 1.32, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]-5-methylhexanoic acid is sourced from PubChem (CID 65494329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).