(2S)-2-(2-methoxyethylsulfamoylamino)-3-methylbutanoic acid

C8H18N2O5S — CID 104978592

IUPAC(2S)-2-(2-methoxyethylsulfamoylamino)-3-methylbutanoic acid
SMILESCOCCNS(=O)(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C8H18N2O5S/c1-6(2)7(8(11)12)10-16(13,14)9-4-5-15-3/h6-7,9-10H,4-5H2,1-3H3,(H,11,12)/t7-/m0/s1
InChIKeyWOYREQKYHMQYQV-ZETCQYMHSA-N
MW254.31 g/mol
LogP-0.83
Rot. Bonds8

About (2S)-2-(2-methoxyethylsulfamoylamino)-3-methylbutanoic acid

(2S)-2-(2-methoxyethylsulfamoylamino)-3-methylbutanoic acid (PubChem CID 104978592) has the molecular formula C8H18N2O5S and a molecular weight of 254.31 g/mol. Its IUPAC name is (2S)-2-(2-methoxyethylsulfamoylamino)-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-methoxyethylsulfamoylamino)-3-methylbutanoic acid
PubChem CID104978592
Molecular FormulaC8H18N2O5S
Molecular Weight254.31 g/mol
Exact Mass254.09
IUPAC Name(2S)-2-(2-methoxyethylsulfamoylamino)-3-methylbutanoic acid
SMILESCOCCNS(=O)(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C8H18N2O5S/c1-6(2)7(8(11)12)10-16(13,14)9-4-5-15-3/h6-7,9-10H,4-5H2,1-3H3,(H,11,12)/t7-/m0/s1
InChIKeyWOYREQKYHMQYQV-ZETCQYMHSA-N
XLogP-0.83
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 5-0.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-methoxyethylsulfamoylamino)-3-methylbutanoic acid?
The IUPAC name of (2S)-2-(2-methoxyethylsulfamoylamino)-3-methylbutanoic acid (CID 104978592) is (2S)-2-(2-methoxyethylsulfamoylamino)-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-(2-methoxyethylsulfamoylamino)-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-(2-methoxyethylsulfamoylamino)-3-methylbutanoic acid is COCCNS(=O)(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-(2-methoxyethylsulfamoylamino)-3-methylbutanoic acid?
The InChIKey is WOYREQKYHMQYQV-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H18N2O5S/c1-6(2)7(8(11)12)10-16(13,14)9-4-5-15-3/h6-7,9-10H,4-5H2,1-3H3,(H,11,12)/t7-/m0/s1.
What are the key properties of (2S)-2-(2-methoxyethylsulfamoylamino)-3-methylbutanoic acid?
(2S)-2-(2-methoxyethylsulfamoylamino)-3-methylbutanoic acid has a molecular weight of 254.31 g/mol, XLogP of -0.83, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-methoxyethylsulfamoylamino)-3-methylbutanoic acid is sourced from PubChem (CID 104978592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).