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

C11H22N2O3S — CID 81072542

IUPAC3-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]pentanoic acid
SMILESCCC(CNC(=O)[C@@H](N)CCSC)CC(=O)O
InChIInChI=1S/C11H22N2O3S/c1-3-8(6-10(14)15)7-13-11(16)9(12)4-5-17-2/h8-9H,3-7,12H2,1-2H3,(H,13,16)(H,14,15)/t8?,9-/m0/s1
InChIKeyIXNQZEXNNDDFJN-GKAPJAKFSA-N
MW262.37 g/mol
LogP0.68
Rot. Bonds9

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

3-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]pentanoic acid (PubChem CID 81072542) has the molecular formula C11H22N2O3S and a molecular weight of 262.37 g/mol. Its IUPAC name is 3-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]pentanoic acid.

Molecular Properties

Compound Name3-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]pentanoic acid
PubChem CID81072542
Molecular FormulaC11H22N2O3S
Molecular Weight262.37 g/mol
Exact Mass262.14
IUPAC Name3-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]pentanoic acid
SMILESCCC(CNC(=O)[C@@H](N)CCSC)CC(=O)O
InChIInChI=1S/C11H22N2O3S/c1-3-8(6-10(14)15)7-13-11(16)9(12)4-5-17-2/h8-9H,3-7,12H2,1-2H3,(H,13,16)(H,14,15)/t8?,9-/m0/s1
InChIKeyIXNQZEXNNDDFJN-GKAPJAKFSA-N
XLogP0.68
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Related Compounds

(3S)-3-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]-5-methylhexanoic acid
CID 65494329
3-[[(2-amino-4-methoxybutanoyl)amino]methyl]pentanoic acid
CID 81073119
(2R)-2-amino-N-(2-methylbutyl)-4-methylsulfanylbutanamide
CID 104908379
(2R)-2-amino-N-[(2S)-2-hydroxypropyl]-4-methylsulfanylbutanamide
CID 96904293
(2S)-2-amino-4-methylsulfanyl-N-(2-methylsulfanylethyl)butanamide
CID 63959512
3-[[(2-amino-3-cyclopropylpropanoyl)amino]methyl]pentanoic acid
CID 112735393
(2S)-2-amino-N-[2-(2-hydroxyethyl)-4-methylpentyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119343091
(2R)-2-amino-4-methylsulfanyl-N-(1-methylsulfanylbutan-2-yl)butanamide
CID 104909088
(2S)-2-amino-N-(2-hydroxypentyl)-4-methylsulfanylbutanamide;hydrochloride
CID 119323572
4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]butanoic acid
CID 104907974
2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]butanoic acid
CID 61159666
(2S)-2-amino-N-(cyanomethyl)-4-methylsulfanylbutanamide
CID 61252327

Frequently Asked Questions

What is the IUPAC name of 3-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]pentanoic acid?
The IUPAC name of 3-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]pentanoic acid (CID 81072542) is 3-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]pentanoic acid.
What is the SMILES notation for 3-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]pentanoic acid?
The canonical SMILES for 3-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]pentanoic acid is CCC(CNC(=O)[C@@H](N)CCSC)CC(=O)O.
What is the InChIKey of 3-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]pentanoic acid?
The InChIKey is IXNQZEXNNDDFJN-GKAPJAKFSA-N. The full InChI is InChI=1S/C11H22N2O3S/c1-3-8(6-10(14)15)7-13-11(16)9(12)4-5-17-2/h8-9H,3-7,12H2,1-2H3,(H,13,16)(H,14,15)/t8?,9-/m0/s1.
What are the key properties of 3-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]pentanoic acid?
3-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]pentanoic acid has a molecular weight of 262.37 g/mol, XLogP of 0.68, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]pentanoic acid is sourced from PubChem (CID 81072542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).