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

C13H26N2O5S — CID 65494336

IUPAC(3S)-3-[[(2-amino-4-methylsulfonylbutanoyl)amino]methyl]-5-methylhexanoic acid
SMILESCC(C)C[C@H](CNC(=O)C(N)CCS(C)(=O)=O)CC(=O)O
InChIInChI=1S/C13H26N2O5S/c1-9(2)6-10(7-12(16)17)8-15-13(18)11(14)4-5-21(3,19)20/h9-11H,4-8,14H2,1-3H3,(H,15,18)(H,16,17)/t10-,11?/m0/s1
InChIKeyREGJNKIOCQJLIX-VUWPPUDQSA-N
MW322.43 g/mol
LogP0.00
Rot. Bonds10

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

(3S)-3-[[(2-amino-4-methylsulfonylbutanoyl)amino]methyl]-5-methylhexanoic acid (PubChem CID 65494336) has the molecular formula C13H26N2O5S and a molecular weight of 322.43 g/mol. Its IUPAC name is (3S)-3-[[(2-amino-4-methylsulfonylbutanoyl)amino]methyl]-5-methylhexanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2-amino-4-methylsulfonylbutanoyl)amino]methyl]-5-methylhexanoic acid
PubChem CID65494336
Molecular FormulaC13H26N2O5S
Molecular Weight322.43 g/mol
Exact Mass322.16
IUPAC Name(3S)-3-[[(2-amino-4-methylsulfonylbutanoyl)amino]methyl]-5-methylhexanoic acid
SMILESCC(C)C[C@H](CNC(=O)C(N)CCS(C)(=O)=O)CC(=O)O
InChIInChI=1S/C13H26N2O5S/c1-9(2)6-10(7-12(16)17)8-15-13(18)11(14)4-5-21(3,19)20/h9-11H,4-8,14H2,1-3H3,(H,15,18)(H,16,17)/t10-,11?/m0/s1
InChIKeyREGJNKIOCQJLIX-VUWPPUDQSA-N
XLogP0.00
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 50.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

3-[[[(2R)-2-amino-4-methylpentanoyl]amino]methyl]-5-methylhexanoic acid
CID 104903629
(3S)-3-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]-5-methylhexanoic acid
CID 65494329
2-amino-N-(2-hydroxy-4-methylpentyl)-4-methylsulfonylbutanamide
CID 103827722
(3S)-5-methyl-3-[(2-methylsulfonylpropanoylamino)methyl]hexanoic acid
CID 104517686
5-methyl-3-[(2-methylpropanoylamino)methyl]hexanoic acid
CID 65492879
3-[[(2-amino-4-methylpentanoyl)amino]methyl]-5-methylheptanoic acid
CID 11185289
2-[(2-amino-4-methylsulfonylbutanoyl)amino]-4-methylpentanoic acid
CID 61158997
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
2-amino-N-[2-(dimethylamino)propyl]-4-methylsulfonylbutanamide
CID 54913489
2-amino-N-(4-hydroxy-2-methylbutyl)-4-methylsulfonylbutanamide
CID 66091622

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2-amino-4-methylsulfonylbutanoyl)amino]methyl]-5-methylhexanoic acid?
The IUPAC name of (3S)-3-[[(2-amino-4-methylsulfonylbutanoyl)amino]methyl]-5-methylhexanoic acid (CID 65494336) is (3S)-3-[[(2-amino-4-methylsulfonylbutanoyl)amino]methyl]-5-methylhexanoic acid.
What is the SMILES notation for (3S)-3-[[(2-amino-4-methylsulfonylbutanoyl)amino]methyl]-5-methylhexanoic acid?
The canonical SMILES for (3S)-3-[[(2-amino-4-methylsulfonylbutanoyl)amino]methyl]-5-methylhexanoic acid is CC(C)C[C@H](CNC(=O)C(N)CCS(C)(=O)=O)CC(=O)O.
What is the InChIKey of (3S)-3-[[(2-amino-4-methylsulfonylbutanoyl)amino]methyl]-5-methylhexanoic acid?
The InChIKey is REGJNKIOCQJLIX-VUWPPUDQSA-N. The full InChI is InChI=1S/C13H26N2O5S/c1-9(2)6-10(7-12(16)17)8-15-13(18)11(14)4-5-21(3,19)20/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-[[(2-amino-4-methylsulfonylbutanoyl)amino]methyl]-5-methylhexanoic acid?
(3S)-3-[[(2-amino-4-methylsulfonylbutanoyl)amino]methyl]-5-methylhexanoic acid has a molecular weight of 322.43 g/mol, XLogP of 0.00, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2-amino-4-methylsulfonylbutanoyl)amino]methyl]-5-methylhexanoic acid is sourced from PubChem (CID 65494336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).