(2R)-2-amino-3-(2-methyl-4-oxopentan-2-yl)sulfanylpropanoic acid

C9H17NO3S — CID 91474613

IUPAC(2R)-2-amino-3-(2-methyl-4-oxopentan-2-yl)sulfanylpropanoic acid
SMILESCC(=O)CC(C)(C)SC[C@H](N)C(=O)O
InChIInChI=1S/C9H17NO3S/c1-6(11)4-9(2,3)14-5-7(10)8(12)13/h7H,4-5,10H2,1-3H3,(H,12,13)/t7-/m0/s1
InChIKeyFFVZTBGUYKMMCC-ZETCQYMHSA-N
MW219.31 g/mol
LogP0.89
Rot. Bonds6

About (2R)-2-amino-3-(2-methyl-4-oxopentan-2-yl)sulfanylpropanoic acid

(2R)-2-amino-3-(2-methyl-4-oxopentan-2-yl)sulfanylpropanoic acid (PubChem CID 91474613) has the molecular formula C9H17NO3S and a molecular weight of 219.31 g/mol. Its IUPAC name is (2R)-2-amino-3-(2-methyl-4-oxopentan-2-yl)sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-(2-methyl-4-oxopentan-2-yl)sulfanylpropanoic acid
PubChem CID91474613
Molecular FormulaC9H17NO3S
Molecular Weight219.31 g/mol
Exact Mass219.09
IUPAC Name(2R)-2-amino-3-(2-methyl-4-oxopentan-2-yl)sulfanylpropanoic acid
SMILESCC(=O)CC(C)(C)SC[C@H](N)C(=O)O
InChIInChI=1S/C9H17NO3S/c1-6(11)4-9(2,3)14-5-7(10)8(12)13/h7H,4-5,10H2,1-3H3,(H,12,13)/t7-/m0/s1
InChIKeyFFVZTBGUYKMMCC-ZETCQYMHSA-N
XLogP0.89
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(2R)-2-amino-3-(2-methyl-4-oxopentan-2-yl)sulfanylpropanoyl]amino]acetic acid
CID 134820474
(2S)-2-amino-5-[[(2S)-1-(carboxymethylamino)-3-(2-methyl-4-oxopentan-2-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 102229789
(2S)-2-amino-4-fluorosulfanyl-4-methylpentanoic acid
CID 142291582
(2S)-3-amino-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2-methylpropanoic acid
CID 11623495
2-amino-3-[(2S)-2-amino-3-oxobutyl]sulfanylpropanoic acid
CID 59034309
2-amino-3-(2-amino-3-oxobutyl)sulfanylpropanoic acid
CID 21345005
(2S)-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2-phosphonooxypropanoic acid
CID 137349914
(2S)-2-amino-3-(1-amino-2-oxopropyl)sulfanylpropanoic acid
CID 87664921
2-amino-4,4-dimethylpentanoic acid;chloromethane
CID 175588190
(2S)-2,4-diamino-4-methylpentanoic acid
CID 54315966
(2R)-2-amino-3-(3,3-dimethylbutylsulfanyl)propanoic acid
CID 61147258
(2R)-2-amino-3-(2-chloro-1,1-difluoroethyl)sulfanylpropanoic acid
CID 90883440

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-(2-methyl-4-oxopentan-2-yl)sulfanylpropanoic acid?
The IUPAC name of (2R)-2-amino-3-(2-methyl-4-oxopentan-2-yl)sulfanylpropanoic acid (CID 91474613) is (2R)-2-amino-3-(2-methyl-4-oxopentan-2-yl)sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-amino-3-(2-methyl-4-oxopentan-2-yl)sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-amino-3-(2-methyl-4-oxopentan-2-yl)sulfanylpropanoic acid is CC(=O)CC(C)(C)SC[C@H](N)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-(2-methyl-4-oxopentan-2-yl)sulfanylpropanoic acid?
The InChIKey is FFVZTBGUYKMMCC-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H17NO3S/c1-6(11)4-9(2,3)14-5-7(10)8(12)13/h7H,4-5,10H2,1-3H3,(H,12,13)/t7-/m0/s1.
What are the key properties of (2R)-2-amino-3-(2-methyl-4-oxopentan-2-yl)sulfanylpropanoic acid?
(2R)-2-amino-3-(2-methyl-4-oxopentan-2-yl)sulfanylpropanoic acid has a molecular weight of 219.31 g/mol, XLogP of 0.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-(2-methyl-4-oxopentan-2-yl)sulfanylpropanoic acid is sourced from PubChem (CID 91474613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).