2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]-4-methylsulfonylbutanoic acid

C10H20N2O6S — CID 113426163

IUPAC2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]-4-methylsulfonylbutanoic acid
SMILESCC(CO)N(C)C(=O)NC(CCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C10H20N2O6S/c1-7(6-13)12(2)10(16)11-8(9(14)15)4-5-19(3,17)18/h7-8,13H,4-6H2,1-3H3,(H,11,16)(H,14,15)
InChIKeyRRSFMTISXRJEND-UHFFFAOYSA-N
MW296.35 g/mol
LogP-1.10
Rot. Bonds7

About 2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]-4-methylsulfonylbutanoic acid

2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]-4-methylsulfonylbutanoic acid (PubChem CID 113426163) has the molecular formula C10H20N2O6S and a molecular weight of 296.35 g/mol. Its IUPAC name is 2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]-4-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]-4-methylsulfonylbutanoic acid
PubChem CID113426163
Molecular FormulaC10H20N2O6S
Molecular Weight296.35 g/mol
Exact Mass296.10
IUPAC Name2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]-4-methylsulfonylbutanoic acid
SMILESCC(CO)N(C)C(=O)NC(CCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C10H20N2O6S/c1-7(6-13)12(2)10(16)11-8(9(14)15)4-5-19(3,17)18/h7-8,13H,4-6H2,1-3H3,(H,11,16)(H,14,15)
InChIKeyRRSFMTISXRJEND-UHFFFAOYSA-N
XLogP-1.10
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 5-1.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]pentanoic acid
CID 107567559
2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]pentanoic acid
CID 104553016
2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]hexanoic acid
CID 104553020
(2S)-4-hydroxy-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]butanoic acid
CID 107828909
(2R)-4-hydroxy-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]butanoic acid
CID 107828905
2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]pentanedioic acid
CID 104553076
(2R)-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104910575
2-[[2-hydroxyethyl(methyl)carbamoyl]amino]-4-methylsulfonylbutanoic acid
CID 61206494
(2S)-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]-4-methylpentanoic acid
CID 104553217
2-[bis(2-hydroxyethyl)carbamoylamino]-4-methylsulfonylbutanoic acid
CID 61233958
2-[[ethyl(2-hydroxyethyl)carbamoyl]amino]-4-methylsulfonylbutanoic acid
CID 61207451
(2R)-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]propanoic acid
CID 104553103

Frequently Asked Questions

What is the IUPAC name of 2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]-4-methylsulfonylbutanoic acid?
The IUPAC name of 2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]-4-methylsulfonylbutanoic acid (CID 113426163) is 2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]-4-methylsulfonylbutanoic acid.
What is the SMILES notation for 2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]-4-methylsulfonylbutanoic acid?
The canonical SMILES for 2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]-4-methylsulfonylbutanoic acid is CC(CO)N(C)C(=O)NC(CCS(C)(=O)=O)C(=O)O.
What is the InChIKey of 2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]-4-methylsulfonylbutanoic acid?
The InChIKey is RRSFMTISXRJEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O6S/c1-7(6-13)12(2)10(16)11-8(9(14)15)4-5-19(3,17)18/h7-8,13H,4-6H2,1-3H3,(H,11,16)(H,14,15).
What are the key properties of 2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]-4-methylsulfonylbutanoic acid?
2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]-4-methylsulfonylbutanoic acid has a molecular weight of 296.35 g/mol, XLogP of -1.10, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 113426163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).