(4R)-2-imino-4-methylsulfonyloxypentanoic acid

C6H11NO5S — CID 174638082

IUPAC(4R)-2-imino-4-methylsulfonyloxypentanoic acid
SMILES[H]/N=C(/C[C@@H](C)OS(C)(=O)=O)C(=O)O
InChIInChI=1S/C6H11NO5S/c1-4(12-13(2,10)11)3-5(7)6(8)9/h4,7H,3H2,1-2H3,(H,8,9)/b7-5-/t4-/m1/s1
InChIKeyMLEGQJXVTSUHAZ-JGTYQTGESA-N
MW209.22 g/mol
LogP-0.15
Rot. Bonds5

About (4R)-2-imino-4-methylsulfonyloxypentanoic acid

(4R)-2-imino-4-methylsulfonyloxypentanoic acid (PubChem CID 174638082) has the molecular formula C6H11NO5S and a molecular weight of 209.22 g/mol. Its IUPAC name is (4R)-2-imino-4-methylsulfonyloxypentanoic acid.

Molecular Properties

Compound Name(4R)-2-imino-4-methylsulfonyloxypentanoic acid
PubChem CID174638082
Molecular FormulaC6H11NO5S
Molecular Weight209.22 g/mol
Exact Mass209.04
IUPAC Name(4R)-2-imino-4-methylsulfonyloxypentanoic acid
SMILES[H]/N=C(/C[C@@H](C)OS(C)(=O)=O)C(=O)O
InChIInChI=1S/C6H11NO5S/c1-4(12-13(2,10)11)3-5(7)6(8)9/h4,7H,3H2,1-2H3,(H,8,9)/b7-5-/t4-/m1/s1
InChIKeyMLEGQJXVTSUHAZ-JGTYQTGESA-N
XLogP-0.15
TPSA104.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.22
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-imino-4-methylhex-5-ynoic acid
CID 174775404
4-hydroxy-2-iminohexanoic acid
CID 174538418
(4R)-7-ethoxy-2-imino-4-methyl-5,7-dioxoheptanoic acid
CID 174606084
pentan-2-yl methanesulfonate
CID 12859934
(3-carboxy-2-methylsulfonyloxypropyl)-trimethylazanium
CID 5071776
methyl 2-methylsulfonyloxypropanoate
CID 11480830
2-imino-4,4-dimethylpentanoic acid
CID 148878932
[(2R)-1-(phenylmethoxycarbonylamino)propan-2-yl] methanesulfonate
CID 141014757
5-oxopentan-2-yl methanesulfonate
CID 130367784
1-ethoxypropan-2-yl methanesulfonate
CID 15268817
2-iminohexanoic acid
CID 54447751
carbon monoxide;(3-methylsulfonyloxy-1-pyrrolidin-1-ylbutylidene)chromium
CID 10982487

Frequently Asked Questions

What is the IUPAC name of (4R)-2-imino-4-methylsulfonyloxypentanoic acid?
The IUPAC name of (4R)-2-imino-4-methylsulfonyloxypentanoic acid (CID 174638082) is (4R)-2-imino-4-methylsulfonyloxypentanoic acid.
What is the SMILES notation for (4R)-2-imino-4-methylsulfonyloxypentanoic acid?
The canonical SMILES for (4R)-2-imino-4-methylsulfonyloxypentanoic acid is [H]/N=C(/C[C@@H](C)OS(C)(=O)=O)C(=O)O.
What is the InChIKey of (4R)-2-imino-4-methylsulfonyloxypentanoic acid?
The InChIKey is MLEGQJXVTSUHAZ-JGTYQTGESA-N. The full InChI is InChI=1S/C6H11NO5S/c1-4(12-13(2,10)11)3-5(7)6(8)9/h4,7H,3H2,1-2H3,(H,8,9)/b7-5-/t4-/m1/s1.
What are the key properties of (4R)-2-imino-4-methylsulfonyloxypentanoic acid?
(4R)-2-imino-4-methylsulfonyloxypentanoic acid has a molecular weight of 209.22 g/mol, XLogP of -0.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-imino-4-methylsulfonyloxypentanoic acid is sourced from PubChem (CID 174638082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).