2,2,4,4-tetramethyl-6-oxo-5-(propan-2-ylamino)-6-sulfanylhexanoic acid

C13H25NO3S — CID 174291605

IUPAC2,2,4,4-tetramethyl-6-oxo-5-(propan-2-ylamino)-6-sulfanylhexanoic acid
SMILESCC(C)NC(C(=O)S)C(C)(C)CC(C)(C)C(=O)O
InChIInChI=1S/C13H25NO3S/c1-8(2)14-9(10(15)18)12(3,4)7-13(5,6)11(16)17/h8-9,14H,7H2,1-6H3,(H,15,18)(H,16,17)
InChIKeyDZNSYMWXFMOLAE-UHFFFAOYSA-N
MW275.41 g/mol
LogP2.34
Rot. Bonds7

About 2,2,4,4-tetramethyl-6-oxo-5-(propan-2-ylamino)-6-sulfanylhexanoic acid

2,2,4,4-tetramethyl-6-oxo-5-(propan-2-ylamino)-6-sulfanylhexanoic acid (PubChem CID 174291605) has the molecular formula C13H25NO3S and a molecular weight of 275.41 g/mol. Its IUPAC name is 2,2,4,4-tetramethyl-6-oxo-5-(propan-2-ylamino)-6-sulfanylhexanoic acid.

Molecular Properties

Compound Name2,2,4,4-tetramethyl-6-oxo-5-(propan-2-ylamino)-6-sulfanylhexanoic acid
PubChem CID174291605
Molecular FormulaC13H25NO3S
Molecular Weight275.41 g/mol
Exact Mass275.16
IUPAC Name2,2,4,4-tetramethyl-6-oxo-5-(propan-2-ylamino)-6-sulfanylhexanoic acid
SMILESCC(C)NC(C(=O)S)C(C)(C)CC(C)(C)C(=O)O
InChIInChI=1S/C13H25NO3S/c1-8(2)14-9(10(15)18)12(3,4)7-13(5,6)11(16)17/h8-9,14H,7H2,1-6H3,(H,15,18)(H,16,17)
InChIKeyDZNSYMWXFMOLAE-UHFFFAOYSA-N
XLogP2.34
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.41
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2,2,4,4-tetramethyl-6-oxo-5-(propan-2-ylamino)-6-sulfanylhexanoic acid with MolForge

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Related Compounds

(Z)-2,2,4,4,5,9,9-heptamethyldec-6-enoic acid
CID 88954056
4,5-dibromo-2,2,7,7-tetramethyloct-4-enedioic acid
CID 175504746
(3R)-4,4-dimethyl-3-(propan-2-ylamino)pentan-2-one
CID 158863781
(5R)-5-[(2R,3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2,2,4,4-tetramethylhexanoic acid
CID 174153145
(4S)-2,2,5,5-tetramethyl-4-(propan-2-ylamino)hexan-3-one
CID 59750018
(2S)-2-(propan-2-ylamino)-3-sulfanylpropanethioic S-acid
CID 88817715
2,2,4-trimethylhexanoic acid
CID 15564208
2,2-dimethylbutanedioic acid;hydrochloride
CID 87625816
4-amino-2,2-dimethylhexanoic acid
CID 91454797
5-(dimethylphosphorylmethyl)-2,2,4,4,7,7-hexamethyloctanedioic acid
CID 91520019
2,2-dimethyl-3-(2,2,3-trimethylbutylcarbamoylamino)propanoic acid
CID 114101334
2,2,4,4,6-pentamethylnonanoic acid
CID 143847726

Frequently Asked Questions

What is the IUPAC name of 2,2,4,4-tetramethyl-6-oxo-5-(propan-2-ylamino)-6-sulfanylhexanoic acid?
The IUPAC name of 2,2,4,4-tetramethyl-6-oxo-5-(propan-2-ylamino)-6-sulfanylhexanoic acid (CID 174291605) is 2,2,4,4-tetramethyl-6-oxo-5-(propan-2-ylamino)-6-sulfanylhexanoic acid.
What is the SMILES notation for 2,2,4,4-tetramethyl-6-oxo-5-(propan-2-ylamino)-6-sulfanylhexanoic acid?
The canonical SMILES for 2,2,4,4-tetramethyl-6-oxo-5-(propan-2-ylamino)-6-sulfanylhexanoic acid is CC(C)NC(C(=O)S)C(C)(C)CC(C)(C)C(=O)O.
What is the InChIKey of 2,2,4,4-tetramethyl-6-oxo-5-(propan-2-ylamino)-6-sulfanylhexanoic acid?
The InChIKey is DZNSYMWXFMOLAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3S/c1-8(2)14-9(10(15)18)12(3,4)7-13(5,6)11(16)17/h8-9,14H,7H2,1-6H3,(H,15,18)(H,16,17).
What are the key properties of 2,2,4,4-tetramethyl-6-oxo-5-(propan-2-ylamino)-6-sulfanylhexanoic acid?
2,2,4,4-tetramethyl-6-oxo-5-(propan-2-ylamino)-6-sulfanylhexanoic acid has a molecular weight of 275.41 g/mol, XLogP of 2.34, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,4-tetramethyl-6-oxo-5-(propan-2-ylamino)-6-sulfanylhexanoic acid is sourced from PubChem (CID 174291605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).