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

C10H20N2O4S — CID 66003561

IUPAC4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-hydroxy-3-methylbutanoic acid
SMILESCSCC[C@H](N)C(=O)NCC(C)(O)CC(=O)O
InChIInChI=1S/C10H20N2O4S/c1-10(16,5-8(13)14)6-12-9(15)7(11)3-4-17-2/h7,16H,3-6,11H2,1-2H3,(H,12,15)(H,13,14)/t7-,10?/m0/s1
InChIKeyVCIDXILYWLUJTM-BYDSUWOYSA-N
MW264.35 g/mol
LogP-0.59
Rot. Bonds8

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

4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-hydroxy-3-methylbutanoic acid (PubChem CID 66003561) has the molecular formula C10H20N2O4S and a molecular weight of 264.35 g/mol. Its IUPAC name is 4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-hydroxy-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-hydroxy-3-methylbutanoic acid
PubChem CID66003561
Molecular FormulaC10H20N2O4S
Molecular Weight264.35 g/mol
Exact Mass264.11
IUPAC Name4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-hydroxy-3-methylbutanoic acid
SMILESCSCC[C@H](N)C(=O)NCC(C)(O)CC(=O)O
InChIInChI=1S/C10H20N2O4S/c1-10(16,5-8(13)14)6-12-9(15)7(11)3-4-17-2/h7,16H,3-6,11H2,1-2H3,(H,12,15)(H,13,14)/t7-,10?/m0/s1
InChIKeyVCIDXILYWLUJTM-BYDSUWOYSA-N
XLogP-0.59
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 5-0.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid
CID 104908582
(2R)-2-amino-N-(2,2-dimethylbutyl)-4-methylsulfanylbutanamide
CID 103461634
(2S)-2-amino-N-(2-methyl-2-methylsulfonylpropyl)-4-methylsulfanylbutanamide
CID 79549856
4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]butanoic acid
CID 104907974
(2S)-2-amino-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide;hydrochloride
CID 119290996
(2R)-2-amino-N-(4-hydroxy-2,2-dimethylbutyl)-4-methylsulfanylbutanamide
CID 106148043
(2S)-2-amino-4-methylsulfanyl-N-(2-methylsulfanylethyl)butanamide
CID 63959512
(2S)-2-amino-N-(cyanomethyl)-4-methylsulfanylbutanamide
CID 61252327
(2S)-2-amino-4-methylsulfanyl-N-(6-methylsulfanylhexyl)butanamide
CID 114125345
(2S)-2-amino-N-(2,2-dimethyl-3-phenylpropyl)-4-methylsulfanylbutanamide
CID 119329650
methyl 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-hydroxypropanoate
CID 107222588
2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetic acid
CID 7019095

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-hydroxy-3-methylbutanoic acid?
The IUPAC name of 4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-hydroxy-3-methylbutanoic acid (CID 66003561) is 4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-hydroxy-3-methylbutanoic acid.
What is the SMILES notation for 4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-hydroxy-3-methylbutanoic acid?
The canonical SMILES for 4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-hydroxy-3-methylbutanoic acid is CSCC[C@H](N)C(=O)NCC(C)(O)CC(=O)O.
What is the InChIKey of 4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-hydroxy-3-methylbutanoic acid?
The InChIKey is VCIDXILYWLUJTM-BYDSUWOYSA-N. The full InChI is InChI=1S/C10H20N2O4S/c1-10(16,5-8(13)14)6-12-9(15)7(11)3-4-17-2/h7,16H,3-6,11H2,1-2H3,(H,12,15)(H,13,14)/t7-,10?/m0/s1.
What are the key properties of 4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-hydroxy-3-methylbutanoic acid?
4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-hydroxy-3-methylbutanoic acid has a molecular weight of 264.35 g/mol, XLogP of -0.59, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-hydroxy-3-methylbutanoic acid is sourced from PubChem (CID 66003561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).