3-methyl-2-[(2-methylsulfanylacetyl)amino]pentanoic acid

C9H17NO3S — CID 43183431

IUPAC3-methyl-2-[(2-methylsulfanylacetyl)amino]pentanoic acid
SMILESCCC(C)C(NC(=O)CSC)C(=O)O
InChIInChI=1S/C9H17NO3S/c1-4-6(2)8(9(12)13)10-7(11)5-14-3/h6,8H,4-5H2,1-3H3,(H,10,11)(H,12,13)
InChIKeyPAKNZGLEYLLQQS-UHFFFAOYSA-N
MW219.31 g/mol
LogP0.96
Rot. Bonds6

About 3-methyl-2-[(2-methylsulfanylacetyl)amino]pentanoic acid

3-methyl-2-[(2-methylsulfanylacetyl)amino]pentanoic acid (PubChem CID 43183431) has the molecular formula C9H17NO3S and a molecular weight of 219.31 g/mol. Its IUPAC name is 3-methyl-2-[(2-methylsulfanylacetyl)amino]pentanoic acid.

Molecular Properties

Compound Name3-methyl-2-[(2-methylsulfanylacetyl)amino]pentanoic acid
PubChem CID43183431
Molecular FormulaC9H17NO3S
Molecular Weight219.31 g/mol
Exact Mass219.09
IUPAC Name3-methyl-2-[(2-methylsulfanylacetyl)amino]pentanoic acid
SMILESCCC(C)C(NC(=O)CSC)C(=O)O
InChIInChI=1S/C9H17NO3S/c1-4-6(2)8(9(12)13)10-7(11)5-14-3/h6,8H,4-5H2,1-3H3,(H,10,11)(H,12,13)
InChIKeyPAKNZGLEYLLQQS-UHFFFAOYSA-N
XLogP0.96
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-fluoroacetyl)amino]-3-methylpentanoic acid
CID 139416074
sodium 1-hydroxy-3-methyl-1-oxo-2-[(2-sulfonatosulfanylacetyl)amino]pentane
CID 23010486
2-(carboxyamino)-3-methylpentanoic acid
CID 19101858
[2-[[(1S,2S)-1-carboxy-2-methylbutyl]amino]-2-oxoethyl]-trimethylazanium
CID 44551456
(2S,3S)-2-(3,4-dimethylpentanoylamino)-3-methylpentanoic acid
CID 119193969
(2S,3S)-2-(3,3-dimethylbutanoylamino)-3-methylpentanoic acid
CID 30077393
3-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]pentanoic acid
CID 61157730
2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-3-methylpentanoic acid
CID 43356489
2-(3-methoxypropanoylamino)-3-methylpentanoic acid
CID 60759451
(2S)-3-methyl-2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]pentanoic acid
CID 63960300
(2S,3S)-3-methyl-2-(2-methylpropanoylamino)pentanoic acid
CID 30050139
3-methyl-2-(tetradecanoylamino)pentanoic acid
CID 13002787

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(2-methylsulfanylacetyl)amino]pentanoic acid?
The IUPAC name of 3-methyl-2-[(2-methylsulfanylacetyl)amino]pentanoic acid (CID 43183431) is 3-methyl-2-[(2-methylsulfanylacetyl)amino]pentanoic acid.
What is the SMILES notation for 3-methyl-2-[(2-methylsulfanylacetyl)amino]pentanoic acid?
The canonical SMILES for 3-methyl-2-[(2-methylsulfanylacetyl)amino]pentanoic acid is CCC(C)C(NC(=O)CSC)C(=O)O.
What is the InChIKey of 3-methyl-2-[(2-methylsulfanylacetyl)amino]pentanoic acid?
The InChIKey is PAKNZGLEYLLQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3S/c1-4-6(2)8(9(12)13)10-7(11)5-14-3/h6,8H,4-5H2,1-3H3,(H,10,11)(H,12,13).
What are the key properties of 3-methyl-2-[(2-methylsulfanylacetyl)amino]pentanoic acid?
3-methyl-2-[(2-methylsulfanylacetyl)amino]pentanoic acid has a molecular weight of 219.31 g/mol, XLogP of 0.96, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(2-methylsulfanylacetyl)amino]pentanoic acid is sourced from PubChem (CID 43183431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).