(2S)-4-methyl-2-(2-methylsulfanylpropanoylamino)pentanoic acid

C10H19NO3S — CID 119361586

IUPAC(2S)-4-methyl-2-(2-methylsulfanylpropanoylamino)pentanoic acid
SMILESCSC(C)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C10H19NO3S/c1-6(2)5-8(10(13)14)11-9(12)7(3)15-4/h6-8H,5H2,1-4H3,(H,11,12)(H,13,14)/t7?,8-/m0/s1
InChIKeyNIBMVCBUAXOJLB-MQWKRIRWSA-N
MW233.33 g/mol
LogP1.35
Rot. Bonds6

About (2S)-4-methyl-2-(2-methylsulfanylpropanoylamino)pentanoic acid

(2S)-4-methyl-2-(2-methylsulfanylpropanoylamino)pentanoic acid (PubChem CID 119361586) has the molecular formula C10H19NO3S and a molecular weight of 233.33 g/mol. Its IUPAC name is (2S)-4-methyl-2-(2-methylsulfanylpropanoylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-(2-methylsulfanylpropanoylamino)pentanoic acid
PubChem CID119361586
Molecular FormulaC10H19NO3S
Molecular Weight233.33 g/mol
Exact Mass233.11
IUPAC Name(2S)-4-methyl-2-(2-methylsulfanylpropanoylamino)pentanoic acid
SMILESCSC(C)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C10H19NO3S/c1-6(2)5-8(10(13)14)11-9(12)7(3)15-4/h6-8H,5H2,1-4H3,(H,11,12)(H,13,14)/t7?,8-/m0/s1
InChIKeyNIBMVCBUAXOJLB-MQWKRIRWSA-N
XLogP1.35
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.33
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(2R)-2-aminopropanoyl]amino]-4-methylpentanoic acid
CID 78973229
(2R)-2-[[(2R)-2-aminopropanoyl]amino]-4-methylpentanoic acid
CID 6992390
(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoic acid;hydrate
CID 90482817
4-methyl-2-[[2-methyl-3-(methylamino)propanoyl]amino]pentanoic acid
CID 79202207
ethane;2-[(2-fluoro-2-hydroxyacetyl)amino]-4-methylpentanoic acid
CID 143459468
4-methyl-2-(2-methylpentanoylamino)pentanoic acid
CID 43209722
2-[(3-methoxy-2-methylpropanoyl)amino]-4-methylpentanoic acid
CID 119188229
(2S)-2-(acetyl(15N)amino)-4-methylpentanoic acid
CID 102053397
2-(2,3-dimethylpentanoylamino)-4-methylpentanoic acid
CID 20766230
(2S)-2-[[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid;(2R)-2-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 139248299
(2R)-2-[2-(carbamoylamino)propanoylamino]-4-methylpentanoic acid
CID 78975508
2-(2,4-dimethylpentanoylamino)propanoic acid
CID 90967232

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-(2-methylsulfanylpropanoylamino)pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-(2-methylsulfanylpropanoylamino)pentanoic acid (CID 119361586) is (2S)-4-methyl-2-(2-methylsulfanylpropanoylamino)pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-(2-methylsulfanylpropanoylamino)pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-(2-methylsulfanylpropanoylamino)pentanoic acid is CSC(C)C(=O)N[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-(2-methylsulfanylpropanoylamino)pentanoic acid?
The InChIKey is NIBMVCBUAXOJLB-MQWKRIRWSA-N. The full InChI is InChI=1S/C10H19NO3S/c1-6(2)5-8(10(13)14)11-9(12)7(3)15-4/h6-8H,5H2,1-4H3,(H,11,12)(H,13,14)/t7?,8-/m0/s1.
What are the key properties of (2S)-4-methyl-2-(2-methylsulfanylpropanoylamino)pentanoic acid?
(2S)-4-methyl-2-(2-methylsulfanylpropanoylamino)pentanoic acid has a molecular weight of 233.33 g/mol, XLogP of 1.35, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-(2-methylsulfanylpropanoylamino)pentanoic acid is sourced from PubChem (CID 119361586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).