2-(3-methylsulfanylpropanoylamino)pentanoic acid

C9H17NO3S — CID 43631087

IUPAC2-(3-methylsulfanylpropanoylamino)pentanoic acid
SMILESCCCC(NC(=O)CCSC)C(=O)O
InChIInChI=1S/C9H17NO3S/c1-3-4-7(9(12)13)10-8(11)5-6-14-2/h7H,3-6H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyQVXYYYHZLZYGNH-UHFFFAOYSA-N
MW219.31 g/mol
LogP1.11
Rot. Bonds7

About 2-(3-methylsulfanylpropanoylamino)pentanoic acid

2-(3-methylsulfanylpropanoylamino)pentanoic acid (PubChem CID 43631087) has the molecular formula C9H17NO3S and a molecular weight of 219.31 g/mol. Its IUPAC name is 2-(3-methylsulfanylpropanoylamino)pentanoic acid.

Molecular Properties

Compound Name2-(3-methylsulfanylpropanoylamino)pentanoic acid
PubChem CID43631087
Molecular FormulaC9H17NO3S
Molecular Weight219.31 g/mol
Exact Mass219.09
IUPAC Name2-(3-methylsulfanylpropanoylamino)pentanoic acid
SMILESCCCC(NC(=O)CCSC)C(=O)O
InChIInChI=1S/C9H17NO3S/c1-3-4-7(9(12)13)10-8(11)5-6-14-2/h7H,3-6H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyQVXYYYHZLZYGNH-UHFFFAOYSA-N
XLogP1.11
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(butanoylamino)pentanoic acid
CID 107562849
(2S)-4-methylsulfanyl-2-(nonanoylamino)butanoic acid
CID 54530685
(2R)-2-[[6-[[(1R)-1-carboxy-3-methylsulfanylpropyl]amino]-6-oxohexanoyl]amino]-4-methylsulfanylbutanoic acid
CID 40571539
(2S)-4-methylsulfanyl-2-(3-propoxypropanoylamino)butanoic acid
CID 62715100
4-methyl-2-(3-methylsulfanylpropanoylamino)pentanoic acid
CID 43183366
(2R)-2-[4-(2-aminoethyl)heptanoylamino]-4-methylsulfanylbutanoic acid
CID 104909275
CID 170846631
CID 170846631
3-methoxy-2-(3-methylsulfanylpropanoylamino)propanoic acid
CID 81080047
(2S)-2-(3-methylsulfanylpropanoylamino)-4-phenylbutanoic acid
CID 104983106
2-(3-cyclopropylpropanoylamino)pentanoic acid
CID 115923947
(2S)-4-methoxy-2-(3-methylsulfanylpropanoylamino)-4-oxobutanoic acid
CID 63307197
2-amino-5-[[(1S)-1-carboxybutyl]amino]-5-oxopentanoic acid
CID 89120164

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylsulfanylpropanoylamino)pentanoic acid?
The IUPAC name of 2-(3-methylsulfanylpropanoylamino)pentanoic acid (CID 43631087) is 2-(3-methylsulfanylpropanoylamino)pentanoic acid.
What is the SMILES notation for 2-(3-methylsulfanylpropanoylamino)pentanoic acid?
The canonical SMILES for 2-(3-methylsulfanylpropanoylamino)pentanoic acid is CCCC(NC(=O)CCSC)C(=O)O.
What is the InChIKey of 2-(3-methylsulfanylpropanoylamino)pentanoic acid?
The InChIKey is QVXYYYHZLZYGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3S/c1-3-4-7(9(12)13)10-8(11)5-6-14-2/h7H,3-6H2,1-2H3,(H,10,11)(H,12,13).
What are the key properties of 2-(3-methylsulfanylpropanoylamino)pentanoic acid?
2-(3-methylsulfanylpropanoylamino)pentanoic acid has a molecular weight of 219.31 g/mol, XLogP of 1.11, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylsulfanylpropanoylamino)pentanoic acid is sourced from PubChem (CID 43631087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).