4-(1,4-dihydroxybutan-2-ylamino)-2-(methanesulfonamido)-4-oxobutanoic acid

C9H18N2O7S — CID 20821759

IUPAC4-(1,4-dihydroxybutan-2-ylamino)-2-(methanesulfonamido)-4-oxobutanoic acid
SMILESCS(=O)(=O)NC(CC(=O)NC(CO)CCO)C(=O)O
InChIInChI=1S/C9H18N2O7S/c1-19(17,18)11-7(9(15)16)4-8(14)10-6(5-13)2-3-12/h6-7,11-13H,2-5H2,1H3,(H,10,14)(H,15,16)
InChIKeyCYHZMWSLWPSRIW-UHFFFAOYSA-N
MW298.32 g/mol
LogP-2.76
Rot. Bonds9

About 4-(1,4-dihydroxybutan-2-ylamino)-2-(methanesulfonamido)-4-oxobutanoic acid

4-(1,4-dihydroxybutan-2-ylamino)-2-(methanesulfonamido)-4-oxobutanoic acid (PubChem CID 20821759) has the molecular formula C9H18N2O7S and a molecular weight of 298.32 g/mol. Its IUPAC name is 4-(1,4-dihydroxybutan-2-ylamino)-2-(methanesulfonamido)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(1,4-dihydroxybutan-2-ylamino)-2-(methanesulfonamido)-4-oxobutanoic acid
PubChem CID20821759
Molecular FormulaC9H18N2O7S
Molecular Weight298.32 g/mol
Exact Mass298.08
IUPAC Name4-(1,4-dihydroxybutan-2-ylamino)-2-(methanesulfonamido)-4-oxobutanoic acid
SMILESCS(=O)(=O)NC(CC(=O)NC(CO)CCO)C(=O)O
InChIInChI=1S/C9H18N2O7S/c1-19(17,18)11-7(9(15)16)4-8(14)10-6(5-13)2-3-12/h6-7,11-13H,2-5H2,1H3,(H,10,14)(H,15,16)
InChIKeyCYHZMWSLWPSRIW-UHFFFAOYSA-N
XLogP-2.76
TPSA153.03 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 5-2.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(1,4-dihydroxybutan-2-ylamino)-2-(methanesulfonamido)-4-oxobutanoic acid?
The IUPAC name of 4-(1,4-dihydroxybutan-2-ylamino)-2-(methanesulfonamido)-4-oxobutanoic acid (CID 20821759) is 4-(1,4-dihydroxybutan-2-ylamino)-2-(methanesulfonamido)-4-oxobutanoic acid.
What is the SMILES notation for 4-(1,4-dihydroxybutan-2-ylamino)-2-(methanesulfonamido)-4-oxobutanoic acid?
The canonical SMILES for 4-(1,4-dihydroxybutan-2-ylamino)-2-(methanesulfonamido)-4-oxobutanoic acid is CS(=O)(=O)NC(CC(=O)NC(CO)CCO)C(=O)O.
What is the InChIKey of 4-(1,4-dihydroxybutan-2-ylamino)-2-(methanesulfonamido)-4-oxobutanoic acid?
The InChIKey is CYHZMWSLWPSRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O7S/c1-19(17,18)11-7(9(15)16)4-8(14)10-6(5-13)2-3-12/h6-7,11-13H,2-5H2,1H3,(H,10,14)(H,15,16).
What are the key properties of 4-(1,4-dihydroxybutan-2-ylamino)-2-(methanesulfonamido)-4-oxobutanoic acid?
4-(1,4-dihydroxybutan-2-ylamino)-2-(methanesulfonamido)-4-oxobutanoic acid has a molecular weight of 298.32 g/mol, XLogP of -2.76, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-dihydroxybutan-2-ylamino)-2-(methanesulfonamido)-4-oxobutanoic acid is sourced from PubChem (CID 20821759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).