2-[[2-hydroxyethyl(methyl)carbamoyl]amino]-4-methylsulfonylbutanoic acid

C9H18N2O6S — CID 61206494

IUPAC2-[[2-hydroxyethyl(methyl)carbamoyl]amino]-4-methylsulfonylbutanoic acid
SMILESCN(CCO)C(=O)NC(CCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C9H18N2O6S/c1-11(4-5-12)9(15)10-7(8(13)14)3-6-18(2,16)17/h7,12H,3-6H2,1-2H3,(H,10,15)(H,13,14)
InChIKeySHMDRPZQOHGQNS-UHFFFAOYSA-N
MW282.32 g/mol
LogP-1.49
Rot. Bonds7

About 2-[[2-hydroxyethyl(methyl)carbamoyl]amino]-4-methylsulfonylbutanoic acid

2-[[2-hydroxyethyl(methyl)carbamoyl]amino]-4-methylsulfonylbutanoic acid (PubChem CID 61206494) has the molecular formula C9H18N2O6S and a molecular weight of 282.32 g/mol. Its IUPAC name is 2-[[2-hydroxyethyl(methyl)carbamoyl]amino]-4-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name2-[[2-hydroxyethyl(methyl)carbamoyl]amino]-4-methylsulfonylbutanoic acid
PubChem CID61206494
Molecular FormulaC9H18N2O6S
Molecular Weight282.32 g/mol
Exact Mass282.09
IUPAC Name2-[[2-hydroxyethyl(methyl)carbamoyl]amino]-4-methylsulfonylbutanoic acid
SMILESCN(CCO)C(=O)NC(CCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C9H18N2O6S/c1-11(4-5-12)9(15)10-7(8(13)14)3-6-18(2,16)17/h7,12H,3-6H2,1-2H3,(H,10,15)(H,13,14)
InChIKeySHMDRPZQOHGQNS-UHFFFAOYSA-N
XLogP-1.49
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 5-1.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-hydroxypentyl(methyl)carbamoyl]amino]-4-methylsulfonylbutanoic acid
CID 107201639
2-[bis(2-hydroxyethyl)carbamoylamino]-4-methylsulfonylbutanoic acid
CID 61233958
(2S)-2-[[2-hydroxyethyl(methyl)carbamoyl]amino]pentanoic acid
CID 107566302
(2S)-4-hydroxy-2-[[2-hydroxyethyl(methyl)carbamoyl]amino]butanoic acid
CID 107826441
(2R)-3-hydroxy-2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]propanoic acid
CID 80756409
2-[[ethyl(2-hydroxyethyl)carbamoyl]amino]-4-methylsulfonylbutanoic acid
CID 61207451
(2S)-2-[[2-hydroxyethyl(methyl)carbamoyl]amino]hexanoic acid
CID 107145575
(2R)-2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]hexanedioic acid
CID 107840451
2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]butanoic acid
CID 79864248
2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]-4-methylsulfonylbutanoic acid
CID 113426163
(2S)-4-hydroxy-2-[[methyl(pentyl)carbamoyl]amino]butanoic acid
CID 107826115
2-[[2-hydroxyethyl(methyl)carbamoyl]amino]-3-methoxypropanoic acid
CID 81085766

Frequently Asked Questions

What is the IUPAC name of 2-[[2-hydroxyethyl(methyl)carbamoyl]amino]-4-methylsulfonylbutanoic acid?
The IUPAC name of 2-[[2-hydroxyethyl(methyl)carbamoyl]amino]-4-methylsulfonylbutanoic acid (CID 61206494) is 2-[[2-hydroxyethyl(methyl)carbamoyl]amino]-4-methylsulfonylbutanoic acid.
What is the SMILES notation for 2-[[2-hydroxyethyl(methyl)carbamoyl]amino]-4-methylsulfonylbutanoic acid?
The canonical SMILES for 2-[[2-hydroxyethyl(methyl)carbamoyl]amino]-4-methylsulfonylbutanoic acid is CN(CCO)C(=O)NC(CCS(C)(=O)=O)C(=O)O.
What is the InChIKey of 2-[[2-hydroxyethyl(methyl)carbamoyl]amino]-4-methylsulfonylbutanoic acid?
The InChIKey is SHMDRPZQOHGQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O6S/c1-11(4-5-12)9(15)10-7(8(13)14)3-6-18(2,16)17/h7,12H,3-6H2,1-2H3,(H,10,15)(H,13,14).
What are the key properties of 2-[[2-hydroxyethyl(methyl)carbamoyl]amino]-4-methylsulfonylbutanoic acid?
2-[[2-hydroxyethyl(methyl)carbamoyl]amino]-4-methylsulfonylbutanoic acid has a molecular weight of 282.32 g/mol, XLogP of -1.49, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-hydroxyethyl(methyl)carbamoyl]amino]-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 61206494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).