(2R)-2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide;2-methylpropyl formate

C16H32N2O6S — CID 160567050

IUPAC(2R)-2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide;2-methylpropyl formate
SMILESCC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCS.CC(C)COC=O
InChIInChI=1S/C11H22N2O4S.C5H10O2/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-18;1-5(2)3-7-4-6/h9,14,16,18H,3-7H2,1-2H3,(H,12,15)(H,13,17);4-5H,3H2,1-2H3/t9-;/m0./s1
InChIKeyRABFGMJFRABFPI-FVGYRXGTSA-N
MW380.51 g/mol
LogP-0.27
Rot. Bonds11

About (2R)-2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide;2-methylpropyl formate

(2R)-2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide;2-methylpropyl formate (PubChem CID 160567050) has the molecular formula C16H32N2O6S and a molecular weight of 380.51 g/mol. Its IUPAC name is (2R)-2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide;2-methylpropyl formate.

Molecular Properties

Compound Name(2R)-2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide;2-methylpropyl formate
PubChem CID160567050
Molecular FormulaC16H32N2O6S
Molecular Weight380.51 g/mol
Exact Mass380.20
IUPAC Name(2R)-2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide;2-methylpropyl formate
SMILESCC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCS.CC(C)COC=O
InChIInChI=1S/C11H22N2O4S.C5H10O2/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-18;1-5(2)3-7-4-6/h9,14,16,18H,3-7H2,1-2H3,(H,12,15)(H,13,17);4-5H,3H2,1-2H3/t9-;/m0./s1
InChIKeyRABFGMJFRABFPI-FVGYRXGTSA-N
XLogP-0.27
TPSA124.96 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 5-0.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide;sulfane
CID 130431622
2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide;phosphoric acid
CID 87535757
2-hydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]pentanamide
CID 123282459
(2R)-2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(propylamino)propyl]butanamide
CID 25171583
(2R)-2-acetamido-3-sulfanylpropanoic acid;2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide
CID 174942602
2,4-dihydroxy-N-[3-(3-hydroxypropylamino)-3-oxopropyl]-3,3-dimethylbutanamide
CID 74426646
ethane;(2R)-2-hydroxy-4-methoxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide;propane
CID 144631598
(2R)-2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(3-propan-2-yloxypropylamino)propyl]butanamide
CID 25172212
N-[3-(aminomethylamino)-3-oxopropyl]-2,4-dihydroxy-3,3-dimethylbutanamide
CID 145046694
(2R)-N-[3-[3-(dimethylamino)propylamino]-3-oxopropyl]-2,4-dihydroxy-3,3-dimethylbutanamide
CID 90682464
2-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethanesulfonic acid
CID 74821044
3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoyl 3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate
CID 154385083

Frequently Asked Questions

What is the IUPAC name of (2R)-2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide;2-methylpropyl formate?
The IUPAC name of (2R)-2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide;2-methylpropyl formate (CID 160567050) is (2R)-2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide;2-methylpropyl formate.
What is the SMILES notation for (2R)-2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide;2-methylpropyl formate?
The canonical SMILES for (2R)-2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide;2-methylpropyl formate is CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCS.CC(C)COC=O.
What is the InChIKey of (2R)-2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide;2-methylpropyl formate?
The InChIKey is RABFGMJFRABFPI-FVGYRXGTSA-N. The full InChI is InChI=1S/C11H22N2O4S.C5H10O2/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-18;1-5(2)3-7-4-6/h9,14,16,18H,3-7H2,1-2H3,(H,12,15)(H,13,17);4-5H,3H2,1-2H3/t9-;/m0./s1.
What are the key properties of (2R)-2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide;2-methylpropyl formate?
(2R)-2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide;2-methylpropyl formate has a molecular weight of 380.51 g/mol, XLogP of -0.27, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide;2-methylpropyl formate is sourced from PubChem (CID 160567050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).