(2S)-2-[2-(ethylsulfamoyl)ethylcarbamoylamino]-3-methylbutanoic acid

C10H21N3O5S — CID 113363904

IUPAC(2S)-2-[2-(ethylsulfamoyl)ethylcarbamoylamino]-3-methylbutanoic acid
SMILESCCNS(=O)(=O)CCNC(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C10H21N3O5S/c1-4-12-19(17,18)6-5-11-10(16)13-8(7(2)3)9(14)15/h7-8,12H,4-6H2,1-3H3,(H,14,15)(H2,11,13,16)/t8-/m0/s1
InChIKeyXHUJSFOGWQYWFU-QMMMGPOBSA-N
MW295.36 g/mol
LogP-0.67
Rot. Bonds8

About (2S)-2-[2-(ethylsulfamoyl)ethylcarbamoylamino]-3-methylbutanoic acid

(2S)-2-[2-(ethylsulfamoyl)ethylcarbamoylamino]-3-methylbutanoic acid (PubChem CID 113363904) has the molecular formula C10H21N3O5S and a molecular weight of 295.36 g/mol. Its IUPAC name is (2S)-2-[2-(ethylsulfamoyl)ethylcarbamoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-(ethylsulfamoyl)ethylcarbamoylamino]-3-methylbutanoic acid
PubChem CID113363904
Molecular FormulaC10H21N3O5S
Molecular Weight295.36 g/mol
Exact Mass295.12
IUPAC Name(2S)-2-[2-(ethylsulfamoyl)ethylcarbamoylamino]-3-methylbutanoic acid
SMILESCCNS(=O)(=O)CCNC(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C10H21N3O5S/c1-4-12-19(17,18)6-5-11-10(16)13-8(7(2)3)9(14)15/h7-8,12H,4-6H2,1-3H3,(H,14,15)(H2,11,13,16)/t8-/m0/s1
InChIKeyXHUJSFOGWQYWFU-QMMMGPOBSA-N
XLogP-0.67
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 5-0.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(ethylsulfamoyl)ethylcarbamoylamino]-2-methylpropanoic acid
CID 106340861
2-amino-N-[2-(ethylsulfamoyl)ethyl]propanamide
CID 103796449
2-(2-ethylsulfonylethylcarbamoylamino)-3-hydroxybutanoic acid
CID 114111684
(2R)-2-[3-(ethylamino)propylcarbamoylamino]-3-methylbutanoic acid
CID 79010343
N-[2-(ethylsulfamoyl)ethyl]-3-methyl-2-sulfanylbutanamide
CID 106340115
(2R)-2-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]-3-methylbutanoic acid
CID 79009736
2-[2-(diethylamino)ethylcarbamoylamino]-3-methylbutanoic acid
CID 16789059
(2S)-2-(3-aminopropylcarbamoylamino)-3-methylbutanoic acid
CID 62275364
(2S)-3-methyl-2-[3-(methylamino)propylcarbamoylamino]butanoic acid
CID 61404306
3-methyl-2-(2-propoxyethylcarbamoylamino)butanoic acid
CID 106450974
3-chloro-N-[2-(ethylsulfamoyl)ethyl]-2-methylpropanamide
CID 106335463
4-[2-(ethylsulfamoyl)ethylcarbamoylamino]-4-oxobutanoic acid
CID 106340043

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(ethylsulfamoyl)ethylcarbamoylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[2-(ethylsulfamoyl)ethylcarbamoylamino]-3-methylbutanoic acid (CID 113363904) is (2S)-2-[2-(ethylsulfamoyl)ethylcarbamoylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[2-(ethylsulfamoyl)ethylcarbamoylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[2-(ethylsulfamoyl)ethylcarbamoylamino]-3-methylbutanoic acid is CCNS(=O)(=O)CCNC(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-[2-(ethylsulfamoyl)ethylcarbamoylamino]-3-methylbutanoic acid?
The InChIKey is XHUJSFOGWQYWFU-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H21N3O5S/c1-4-12-19(17,18)6-5-11-10(16)13-8(7(2)3)9(14)15/h7-8,12H,4-6H2,1-3H3,(H,14,15)(H2,11,13,16)/t8-/m0/s1.
What are the key properties of (2S)-2-[2-(ethylsulfamoyl)ethylcarbamoylamino]-3-methylbutanoic acid?
(2S)-2-[2-(ethylsulfamoyl)ethylcarbamoylamino]-3-methylbutanoic acid has a molecular weight of 295.36 g/mol, XLogP of -0.67, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(ethylsulfamoyl)ethylcarbamoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 113363904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).