2-amino-4-(3-methylsulfonylpropanoylamino)butanoic acid

C8H16N2O5S — CID 87359356

IUPAC2-amino-4-(3-methylsulfonylpropanoylamino)butanoic acid
SMILESCS(=O)(=O)CCC(=O)NCCC(N)C(=O)O
InChIInChI=1S/C8H16N2O5S/c1-16(14,15)5-3-7(11)10-4-2-6(9)8(12)13/h6H,2-5,9H2,1H3,(H,10,11)(H,12,13)
InChIKeyQUGCIZDXYHMJPN-UHFFFAOYSA-N
MW252.29 g/mol
LogP-1.66
Rot. Bonds7

About 2-amino-4-(3-methylsulfonylpropanoylamino)butanoic acid

2-amino-4-(3-methylsulfonylpropanoylamino)butanoic acid (PubChem CID 87359356) has the molecular formula C8H16N2O5S and a molecular weight of 252.29 g/mol. Its IUPAC name is 2-amino-4-(3-methylsulfonylpropanoylamino)butanoic acid.

Molecular Properties

Compound Name2-amino-4-(3-methylsulfonylpropanoylamino)butanoic acid
PubChem CID87359356
Molecular FormulaC8H16N2O5S
Molecular Weight252.29 g/mol
Exact Mass252.08
IUPAC Name2-amino-4-(3-methylsulfonylpropanoylamino)butanoic acid
SMILESCS(=O)(=O)CCC(=O)NCCC(N)C(=O)O
InChIInChI=1S/C8H16N2O5S/c1-16(14,15)5-3-7(11)10-4-2-6(9)8(12)13/h6H,2-5,9H2,1H3,(H,10,11)(H,12,13)
InChIKeyQUGCIZDXYHMJPN-UHFFFAOYSA-N
XLogP-1.66
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 5-1.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-acetylmethionine sulfone
CID 15703351
(2S)-2-amino-4-[3-(carboxymethylamino)-3-oxopropyl]sulfonylbutanoic acid;hydrochloride
CID 49796523
L-Cysteine, S-(2-acetamidoethyl)-S-dioxide-
CID 171384283
2-Amino-4-[3-(carboxymethylamino)-3-oxopropyl]sulfinylbutanoic acid
CID 44343191
Ala-Met(O)
CID 91746310
Asn-Met(O)
CID 91746315
Met-Met(O)
CID 91746317
beta-Aspartyl methionine
CID 53972846
Butanoic acid, 2-(acetylamino)-4-(ethylsulfonyl)-, (S)-
CID 187284
(2S)-2-amino-4-[3-(carboxymethylamino)-3-oxopropyl]sulfonylbutanoic acid
CID 44343221
4-Methylsulfonyl-2-(2-sulfanylpropanoylamino)butanoic acid
CID 13048615
2-Amino-4-oxo-4-(2-sulfoethylamino)butanoic acid
CID 14186157

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-methylsulfonylpropanoylamino)butanoic acid?
The IUPAC name of 2-amino-4-(3-methylsulfonylpropanoylamino)butanoic acid (CID 87359356) is 2-amino-4-(3-methylsulfonylpropanoylamino)butanoic acid.
What is the SMILES notation for 2-amino-4-(3-methylsulfonylpropanoylamino)butanoic acid?
The canonical SMILES for 2-amino-4-(3-methylsulfonylpropanoylamino)butanoic acid is CS(=O)(=O)CCC(=O)NCCC(N)C(=O)O.
What is the InChIKey of 2-amino-4-(3-methylsulfonylpropanoylamino)butanoic acid?
The InChIKey is QUGCIZDXYHMJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O5S/c1-16(14,15)5-3-7(11)10-4-2-6(9)8(12)13/h6H,2-5,9H2,1H3,(H,10,11)(H,12,13).
What are the key properties of 2-amino-4-(3-methylsulfonylpropanoylamino)butanoic acid?
2-amino-4-(3-methylsulfonylpropanoylamino)butanoic acid has a molecular weight of 252.29 g/mol, XLogP of -1.66, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3-methylsulfonylpropanoylamino)butanoic acid is sourced from PubChem (CID 87359356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).