2-[bis(2-hydroxyethyl)carbamoylamino]-4-methylsulfonylbutanoic acid

C10H20N2O7S — CID 61233958

IUPAC2-[bis(2-hydroxyethyl)carbamoylamino]-4-methylsulfonylbutanoic acid
SMILESCS(=O)(=O)CCC(NC(=O)N(CCO)CCO)C(=O)O
InChIInChI=1S/C10H20N2O7S/c1-20(18,19)7-2-8(9(15)16)11-10(17)12(3-5-13)4-6-14/h8,13-14H,2-7H2,1H3,(H,11,17)(H,15,16)
InChIKeyHJLYSOMYXRJDEQ-UHFFFAOYSA-N
MW312.34 g/mol
LogP-2.13
Rot. Bonds9

About 2-[bis(2-hydroxyethyl)carbamoylamino]-4-methylsulfonylbutanoic acid

2-[bis(2-hydroxyethyl)carbamoylamino]-4-methylsulfonylbutanoic acid (PubChem CID 61233958) has the molecular formula C10H20N2O7S and a molecular weight of 312.34 g/mol. Its IUPAC name is 2-[bis(2-hydroxyethyl)carbamoylamino]-4-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name2-[bis(2-hydroxyethyl)carbamoylamino]-4-methylsulfonylbutanoic acid
PubChem CID61233958
Molecular FormulaC10H20N2O7S
Molecular Weight312.34 g/mol
Exact Mass312.10
IUPAC Name2-[bis(2-hydroxyethyl)carbamoylamino]-4-methylsulfonylbutanoic acid
SMILESCS(=O)(=O)CCC(NC(=O)N(CCO)CCO)C(=O)O
InChIInChI=1S/C10H20N2O7S/c1-20(18,19)7-2-8(9(15)16)11-10(17)12(3-5-13)4-6-14/h8,13-14H,2-7H2,1H3,(H,11,17)(H,15,16)
InChIKeyHJLYSOMYXRJDEQ-UHFFFAOYSA-N
XLogP-2.13
TPSA144.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 5-2.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[ethyl(2-hydroxyethyl)carbamoyl]amino]-4-methylsulfonylbutanoic acid
CID 61207451
2-[[2-hydroxyethyl(methyl)carbamoyl]amino]-4-methylsulfonylbutanoic acid
CID 61206494
(2S)-2-[bis(2-hydroxyethyl)carbamoylamino]-3-hydroxypropanoic acid
CID 61233954
2-[bis(2-hydroxyethyl)carbamoylamino]-3-hydroxypropanoic acid
CID 61233586
2-[[5-hydroxypentyl(methyl)carbamoyl]amino]-4-methylsulfonylbutanoic acid
CID 107201639
(2R)-2-(dipropylcarbamoylamino)-4-hydroxybutanoic acid
CID 107825581
2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]-4-methylsulfonylbutanoic acid
CID 113426163
2-[[butyl(2-hydroxyethyl)carbamoyl]amino]pentanedioic acid
CID 61447464
(2S)-4-hydroxy-2-[[2-hydroxyethyl(2-methoxyethyl)carbamoyl]amino]butanoic acid
CID 114005835
2-(carbamoylamino)-4-methylsulfonylbutanoic acid
CID 18073072
2-[[cyclobutylmethyl(ethyl)carbamoyl]amino]-4-methylsulfonylbutanoic acid
CID 107400162
(2R)-2-[[ethyl(2-hydroxyethyl)carbamoyl]amino]-5-methoxy-5-oxopentanoic acid
CID 107826443

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-hydroxyethyl)carbamoylamino]-4-methylsulfonylbutanoic acid?
The IUPAC name of 2-[bis(2-hydroxyethyl)carbamoylamino]-4-methylsulfonylbutanoic acid (CID 61233958) is 2-[bis(2-hydroxyethyl)carbamoylamino]-4-methylsulfonylbutanoic acid.
What is the SMILES notation for 2-[bis(2-hydroxyethyl)carbamoylamino]-4-methylsulfonylbutanoic acid?
The canonical SMILES for 2-[bis(2-hydroxyethyl)carbamoylamino]-4-methylsulfonylbutanoic acid is CS(=O)(=O)CCC(NC(=O)N(CCO)CCO)C(=O)O.
What is the InChIKey of 2-[bis(2-hydroxyethyl)carbamoylamino]-4-methylsulfonylbutanoic acid?
The InChIKey is HJLYSOMYXRJDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O7S/c1-20(18,19)7-2-8(9(15)16)11-10(17)12(3-5-13)4-6-14/h8,13-14H,2-7H2,1H3,(H,11,17)(H,15,16).
What are the key properties of 2-[bis(2-hydroxyethyl)carbamoylamino]-4-methylsulfonylbutanoic acid?
2-[bis(2-hydroxyethyl)carbamoylamino]-4-methylsulfonylbutanoic acid has a molecular weight of 312.34 g/mol, XLogP of -2.13, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-hydroxyethyl)carbamoylamino]-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 61233958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).