3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid

C10H20N2O3S — CID 104908582

IUPAC3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid
SMILESCSCC[C@@H](N)C(=O)NC(C)(C)CC(=O)O
InChIInChI=1S/C10H20N2O3S/c1-10(2,6-8(13)14)12-9(15)7(11)4-5-16-3/h7H,4-6,11H2,1-3H3,(H,12,15)(H,13,14)/t7-/m1/s1
InChIKeyKAQSLZRUQHUANX-SSDOTTSWSA-N
MW248.35 g/mol
LogP0.44
Rot. Bonds7

About 3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid

3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid (PubChem CID 104908582) has the molecular formula C10H20N2O3S and a molecular weight of 248.35 g/mol. Its IUPAC name is 3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid
PubChem CID104908582
Molecular FormulaC10H20N2O3S
Molecular Weight248.35 g/mol
Exact Mass248.12
IUPAC Name3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid
SMILESCSCC[C@@H](N)C(=O)NC(C)(C)CC(=O)O
InChIInChI=1S/C10H20N2O3S/c1-10(2,6-8(13)14)12-9(15)7(11)4-5-16-3/h7H,4-6,11H2,1-3H3,(H,12,15)(H,13,14)/t7-/m1/s1
InChIKeyKAQSLZRUQHUANX-SSDOTTSWSA-N
XLogP0.44
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid with MolForge

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Related Compounds

4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-hydroxy-3-methylbutanoic acid
CID 66003561
3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-5,5-dimethylhexanoic acid
CID 104909092
(2R)-2-amino-N-(2-methyl-4-phenylbutan-2-yl)-4-methylsulfanylbutanamide
CID 104909056
methyl 2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-2-methylpropanoate
CID 104907366
(2R)-2-amino-4-methylsulfanyl-N-(2-phenylpropan-2-yl)butanamide
CID 114264096
4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]butanoic acid
CID 104907974
(2R)-2-amino-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-methylsulfanylbutanamide
CID 107865640
(2S)-2-amino-N-(3,3-dimethylbutan-2-yl)-4-methylsulfanylbutanamide
CID 103832925
(2S)-2-amino-4-methylsulfanyl-N-(2-methylsulfanylethyl)butanamide
CID 63959512
2-amino-N-hydroxy-4-methylsulfanylbutanamide;hydrochloride
CID 87530289
2-amino-4-methylsulfanylbutanoic acid
CID 876
(2R)-2-(15N)azanyl-4-methylsulfanylbutanoic acid
CID 150150636

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of 3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid (CID 104908582) is 3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid is CSCC[C@@H](N)C(=O)NC(C)(C)CC(=O)O.
What is the InChIKey of 3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid?
The InChIKey is KAQSLZRUQHUANX-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H20N2O3S/c1-10(2,6-8(13)14)12-9(15)7(11)4-5-16-3/h7H,4-6,11H2,1-3H3,(H,12,15)(H,13,14)/t7-/m1/s1.
What are the key properties of 3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid?
3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid has a molecular weight of 248.35 g/mol, XLogP of 0.44, 7 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]-3-methylbutanoic acid is sourced from PubChem (CID 104908582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).