(2R)-2,6-diamino-2-[[(2S)-3-methyl-1-oxobutan-2-yl]carbamoyl]hexane-1-sulfinate

C12H24N3O4S- — CID 174849715

IUPAC(2R)-2,6-diamino-2-[[(2S)-3-methyl-1-oxobutan-2-yl]carbamoyl]hexane-1-sulfinate
SMILESCC(C)[C@@H](C=O)NC(=O)[C@](N)(CCCCN)CS(=O)[O-]
InChIInChI=1S/C12H25N3O4S/c1-9(2)10(7-16)15-11(17)12(14,8-20(18)19)5-3-4-6-13/h7,9-10H,3-6,8,13-14H2,1-2H3,(H,15,17)(H,18,19)/p-1/t10-,12+/m1/s1
InChIKeyBPLGWTUMCUNTGA-PWSUYJOCSA-M
MW306.41 g/mol
LogP-0.97
Rot. Bonds10

About (2R)-2,6-diamino-2-[[(2S)-3-methyl-1-oxobutan-2-yl]carbamoyl]hexane-1-sulfinate

(2R)-2,6-diamino-2-[[(2S)-3-methyl-1-oxobutan-2-yl]carbamoyl]hexane-1-sulfinate (PubChem CID 174849715) has the molecular formula C12H24N3O4S- and a molecular weight of 306.41 g/mol. Its IUPAC name is (2R)-2,6-diamino-2-[[(2S)-3-methyl-1-oxobutan-2-yl]carbamoyl]hexane-1-sulfinate.

Molecular Properties

Compound Name(2R)-2,6-diamino-2-[[(2S)-3-methyl-1-oxobutan-2-yl]carbamoyl]hexane-1-sulfinate
PubChem CID174849715
Molecular FormulaC12H24N3O4S-
Molecular Weight306.41 g/mol
Exact Mass306.15
IUPAC Name(2R)-2,6-diamino-2-[[(2S)-3-methyl-1-oxobutan-2-yl]carbamoyl]hexane-1-sulfinate
SMILESCC(C)[C@@H](C=O)NC(=O)[C@](N)(CCCCN)CS(=O)[O-]
InChIInChI=1S/C12H25N3O4S/c1-9(2)10(7-16)15-11(17)12(14,8-20(18)19)5-3-4-6-13/h7,9-10H,3-6,8,13-14H2,1-2H3,(H,15,17)(H,18,19)/p-1/t10-,12+/m1/s1
InChIKeyBPLGWTUMCUNTGA-PWSUYJOCSA-M
XLogP-0.97
TPSA138.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 5-0.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2,6-diamino-2-[[(2S)-3-methyl-1-oxobutan-2-yl]carbamoyl]hexane-1-sulfinate?
The IUPAC name of (2R)-2,6-diamino-2-[[(2S)-3-methyl-1-oxobutan-2-yl]carbamoyl]hexane-1-sulfinate (CID 174849715) is (2R)-2,6-diamino-2-[[(2S)-3-methyl-1-oxobutan-2-yl]carbamoyl]hexane-1-sulfinate.
What is the SMILES notation for (2R)-2,6-diamino-2-[[(2S)-3-methyl-1-oxobutan-2-yl]carbamoyl]hexane-1-sulfinate?
The canonical SMILES for (2R)-2,6-diamino-2-[[(2S)-3-methyl-1-oxobutan-2-yl]carbamoyl]hexane-1-sulfinate is CC(C)[C@@H](C=O)NC(=O)[C@](N)(CCCCN)CS(=O)[O-].
What is the InChIKey of (2R)-2,6-diamino-2-[[(2S)-3-methyl-1-oxobutan-2-yl]carbamoyl]hexane-1-sulfinate?
The InChIKey is BPLGWTUMCUNTGA-PWSUYJOCSA-M. The full InChI is InChI=1S/C12H25N3O4S/c1-9(2)10(7-16)15-11(17)12(14,8-20(18)19)5-3-4-6-13/h7,9-10H,3-6,8,13-14H2,1-2H3,(H,15,17)(H,18,19)/p-1/t10-,12+/m1/s1.
What are the key properties of (2R)-2,6-diamino-2-[[(2S)-3-methyl-1-oxobutan-2-yl]carbamoyl]hexane-1-sulfinate?
(2R)-2,6-diamino-2-[[(2S)-3-methyl-1-oxobutan-2-yl]carbamoyl]hexane-1-sulfinate has a molecular weight of 306.41 g/mol, XLogP of -0.97, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2,6-diamino-2-[[(2S)-3-methyl-1-oxobutan-2-yl]carbamoyl]hexane-1-sulfinate is sourced from PubChem (CID 174849715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).