(2S)-4-methylsulfanyl-2-[2-(sulfanylmethyl)pentanoylamino]butanoic acid

C11H21NO3S2 — CID 10085029

IUPAC(2S)-4-methylsulfanyl-2-[2-(sulfanylmethyl)pentanoylamino]butanoic acid
SMILESCCCC(CS)C(=O)N[C@@H](CCSC)C(=O)O
InChIInChI=1S/C11H21NO3S2/c1-3-4-8(7-16)10(13)12-9(11(14)15)5-6-17-2/h8-9,16H,3-7H2,1-2H3,(H,12,13)(H,14,15)/t8?,9-/m0/s1
InChIKeyKHSZWKNOIMXVPJ-GKAPJAKFSA-N
MW279.43 g/mol
LogP1.65
Rot. Bonds9

About (2S)-4-methylsulfanyl-2-[2-(sulfanylmethyl)pentanoylamino]butanoic acid

(2S)-4-methylsulfanyl-2-[2-(sulfanylmethyl)pentanoylamino]butanoic acid (PubChem CID 10085029) has the molecular formula C11H21NO3S2 and a molecular weight of 279.43 g/mol. Its IUPAC name is (2S)-4-methylsulfanyl-2-[2-(sulfanylmethyl)pentanoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-methylsulfanyl-2-[2-(sulfanylmethyl)pentanoylamino]butanoic acid
PubChem CID10085029
Molecular FormulaC11H21NO3S2
Molecular Weight279.43 g/mol
Exact Mass279.10
IUPAC Name(2S)-4-methylsulfanyl-2-[2-(sulfanylmethyl)pentanoylamino]butanoic acid
SMILESCCCC(CS)C(=O)N[C@@H](CCSC)C(=O)O
InChIInChI=1S/C11H21NO3S2/c1-3-4-8(7-16)10(13)12-9(11(14)15)5-6-17-2/h8-9,16H,3-7H2,1-2H3,(H,12,13)(H,14,15)/t8?,9-/m0/s1
InChIKeyKHSZWKNOIMXVPJ-GKAPJAKFSA-N
XLogP1.65
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.43
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-methylsulfanyl-2-(2-propylpentanoylamino)butanoic acid
CID 82984187
(2R)-2-[[(2S)-2-aminopentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 107570768
(2R)-2-[[(2R)-2-aminopentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 107570769
(2R)-2-[(2,2-dichloroacetyl)amino]-4-methylsulfanylbutanoic acid
CID 98566367
2-[[2-[(2-methylphenyl)methyl]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 6914729
(2S)-2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]pentanoic acid
CID 107565129
2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18234426
(2R)-2-[(2,2-difluoroacetyl)amino]-4-methylsulfanylbutanoic acid
CID 103513482
3-amino-4-[[1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18251382
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18741994
(2S)-2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoic acid
CID 161310625
(2S)-2-[[(E)-2-benzyl-5-propyl-8-(sulfanylmethyl)dec-6-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 118137966

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methylsulfanyl-2-[2-(sulfanylmethyl)pentanoylamino]butanoic acid?
The IUPAC name of (2S)-4-methylsulfanyl-2-[2-(sulfanylmethyl)pentanoylamino]butanoic acid (CID 10085029) is (2S)-4-methylsulfanyl-2-[2-(sulfanylmethyl)pentanoylamino]butanoic acid.
What is the SMILES notation for (2S)-4-methylsulfanyl-2-[2-(sulfanylmethyl)pentanoylamino]butanoic acid?
The canonical SMILES for (2S)-4-methylsulfanyl-2-[2-(sulfanylmethyl)pentanoylamino]butanoic acid is CCCC(CS)C(=O)N[C@@H](CCSC)C(=O)O.
What is the InChIKey of (2S)-4-methylsulfanyl-2-[2-(sulfanylmethyl)pentanoylamino]butanoic acid?
The InChIKey is KHSZWKNOIMXVPJ-GKAPJAKFSA-N. The full InChI is InChI=1S/C11H21NO3S2/c1-3-4-8(7-16)10(13)12-9(11(14)15)5-6-17-2/h8-9,16H,3-7H2,1-2H3,(H,12,13)(H,14,15)/t8?,9-/m0/s1.
What are the key properties of (2S)-4-methylsulfanyl-2-[2-(sulfanylmethyl)pentanoylamino]butanoic acid?
(2S)-4-methylsulfanyl-2-[2-(sulfanylmethyl)pentanoylamino]butanoic acid has a molecular weight of 279.43 g/mol, XLogP of 1.65, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methylsulfanyl-2-[2-(sulfanylmethyl)pentanoylamino]butanoic acid is sourced from PubChem (CID 10085029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).