4-methylsulfonyl-2-(2-sulfanylpropanoylamino)butanoic acid

C8H15NO5S2 — CID 13048615

IUPAC4-methylsulfonyl-2-(2-sulfanylpropanoylamino)butanoic acid
SMILESCC(S)C(=O)NC(CCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C8H15NO5S2/c1-5(15)7(10)9-6(8(11)12)3-4-16(2,13)14/h5-6,15H,3-4H2,1-2H3,(H,9,10)(H,11,12)
InChIKeyBMSUCZFFCUFOKL-UHFFFAOYSA-N
MW269.34 g/mol
LogP-0.69
Rot. Bonds6

About 4-methylsulfonyl-2-(2-sulfanylpropanoylamino)butanoic acid

4-methylsulfonyl-2-(2-sulfanylpropanoylamino)butanoic acid (PubChem CID 13048615) has the molecular formula C8H15NO5S2 and a molecular weight of 269.34 g/mol. Its IUPAC name is 4-methylsulfonyl-2-(2-sulfanylpropanoylamino)butanoic acid.

Molecular Properties

Compound Name4-methylsulfonyl-2-(2-sulfanylpropanoylamino)butanoic acid
PubChem CID13048615
Molecular FormulaC8H15NO5S2
Molecular Weight269.34 g/mol
Exact Mass269.04
IUPAC Name4-methylsulfonyl-2-(2-sulfanylpropanoylamino)butanoic acid
SMILESCC(S)C(=O)NC(CCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C8H15NO5S2/c1-5(15)7(10)9-6(8(11)12)3-4-16(2,13)14/h5-6,15H,3-4H2,1-2H3,(H,9,10)(H,11,12)
InChIKeyBMSUCZFFCUFOKL-UHFFFAOYSA-N
XLogP-0.69
TPSA100.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 5-0.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-amino-4-methylsulfonylbutanoyl)amino]pentanoic acid
CID 61161610
2-(carbamoylamino)-4-methylsulfonylbutanoic acid
CID 18073072
2-[(6-amino-2-methylheptanoyl)amino]-4-methylsulfonylbutanoic acid
CID 65292154
(2S)-5-amino-5-oxo-2-[[(2S)-2-sulfanylpropanoyl]amino]pentanoic acid
CID 142184881
2-[[2-(methylamino)acetyl]amino]-4-methylsulfonylbutanoic acid
CID 61157970
2-[(2-amino-4-methylsulfonylbutanoyl)amino]-4-methylpentanoic acid
CID 61158997
2-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]-4-methylsulfonylbutanoic acid
CID 107471749
2-(2-methylpropanoylamino)-4-methylsulfonyl-N-propan-2-ylbutanamide
CID 23252359
2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]-4-methylsulfonylbutanoic acid
CID 113426163
2-(cyclopropylcarbamoylamino)-4-methylsulfonylbutanoic acid
CID 61188645
2-[(2-amino-4-methylsulfonylbutanoyl)amino]-3-methoxypropanoic acid
CID 81078355
2-[bis(2-hydroxyethyl)carbamoylamino]-4-methylsulfonylbutanoic acid
CID 61233958

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-2-(2-sulfanylpropanoylamino)butanoic acid?
The IUPAC name of 4-methylsulfonyl-2-(2-sulfanylpropanoylamino)butanoic acid (CID 13048615) is 4-methylsulfonyl-2-(2-sulfanylpropanoylamino)butanoic acid.
What is the SMILES notation for 4-methylsulfonyl-2-(2-sulfanylpropanoylamino)butanoic acid?
The canonical SMILES for 4-methylsulfonyl-2-(2-sulfanylpropanoylamino)butanoic acid is CC(S)C(=O)NC(CCS(C)(=O)=O)C(=O)O.
What is the InChIKey of 4-methylsulfonyl-2-(2-sulfanylpropanoylamino)butanoic acid?
The InChIKey is BMSUCZFFCUFOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO5S2/c1-5(15)7(10)9-6(8(11)12)3-4-16(2,13)14/h5-6,15H,3-4H2,1-2H3,(H,9,10)(H,11,12).
What are the key properties of 4-methylsulfonyl-2-(2-sulfanylpropanoylamino)butanoic acid?
4-methylsulfonyl-2-(2-sulfanylpropanoylamino)butanoic acid has a molecular weight of 269.34 g/mol, XLogP of -0.69, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-2-(2-sulfanylpropanoylamino)butanoic acid is sourced from PubChem (CID 13048615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).