(2S)-2-[(2-hydroxyacetyl)amino]-4-methylsulfanylbutanoic acid

C7H13NO4S — CID 162512834

IUPAC(2S)-2-[(2-hydroxyacetyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)CO)C(=O)O
InChIInChI=1S/C7H13NO4S/c1-13-3-2-5(7(11)12)8-6(10)4-9/h5,9H,2-4H2,1H3,(H,8,10)(H,11,12)/t5-/m0/s1
InChIKeyHIQIVOYPBFCXTM-YFKPBYRVSA-N
MW207.25 g/mol
LogP-0.70
Rot. Bonds6

About (2S)-2-[(2-hydroxyacetyl)amino]-4-methylsulfanylbutanoic acid

(2S)-2-[(2-hydroxyacetyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 162512834) has the molecular formula C7H13NO4S and a molecular weight of 207.25 g/mol. Its IUPAC name is (2S)-2-[(2-hydroxyacetyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-hydroxyacetyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID162512834
Molecular FormulaC7H13NO4S
Molecular Weight207.25 g/mol
Exact Mass207.06
IUPAC Name(2S)-2-[(2-hydroxyacetyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)CO)C(=O)O
InChIInChI=1S/C7H13NO4S/c1-13-3-2-5(7(11)12)8-6(10)4-9/h5,9H,2-4H2,1H3,(H,8,10)(H,11,12)/t5-/m0/s1
InChIKeyHIQIVOYPBFCXTM-YFKPBYRVSA-N
XLogP-0.70
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 5-0.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(carboxyamino)-4-methylsulfanylbutanoic acid;zinc
CID 174928260
(2R)-2-[[6-[[(1R)-1-carboxy-3-methylsulfanylpropyl]amino]-6-oxohexanoyl]amino]-4-methylsulfanylbutanoic acid
CID 40571539
(2S)-2-[(2-bromoacetyl)amino]-4-methylsulfanylbutanoic acid
CID 131851039
(2R)-2-acetamido-4-methylsulfanylbutanoic acid
CID 6991987
CID 170846631
CID 170846631
(2S)-2-(hydroxymethylamino)-4-methylsulfanylbutanoic acid;zinc
CID 174699111
CID 170843089
CID 170843089
2-(hydroxyamino)-4-methylsulfanylbutanoic acid;nickel
CID 174611803
4-methylsulfanyl-2-[(2-nitroacetyl)amino]butanoic acid
CID 108814338
(2S)-2-[(3-amino-3-methylbutanoyl)amino]-4-methylsulfanylbutanoic acid
CID 64677575
(2R)-4-methylsulfanyl-2-(4,4,4-trifluorobutanoylamino)butanoic acid
CID 104906487
(2R)-2-[(2,2-dichloroacetyl)amino]-4-methylsulfanylbutanoic acid
CID 98566367

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-hydroxyacetyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[(2-hydroxyacetyl)amino]-4-methylsulfanylbutanoic acid (CID 162512834) is (2S)-2-[(2-hydroxyacetyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[(2-hydroxyacetyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[(2-hydroxyacetyl)amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)CO)C(=O)O.
What is the InChIKey of (2S)-2-[(2-hydroxyacetyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is HIQIVOYPBFCXTM-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H13NO4S/c1-13-3-2-5(7(11)12)8-6(10)4-9/h5,9H,2-4H2,1H3,(H,8,10)(H,11,12)/t5-/m0/s1.
What are the key properties of (2S)-2-[(2-hydroxyacetyl)amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[(2-hydroxyacetyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 207.25 g/mol, XLogP of -0.70, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-hydroxyacetyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 162512834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).