methyl (2R)-3-[4-[(3R)-4-methoxy-2-methyl-4-oxo-3-(propanoylamino)butan-2-yl]sulfanyl-4-oxobutanoyl]sulfanyl-3-methyl-2-(propylamino)butanoate

C22H38N2O7S2 — CID 134569860

IUPACmethyl (2R)-3-[4-[(3R)-4-methoxy-2-methyl-4-oxo-3-(propanoylamino)butan-2-yl]sulfanyl-4-oxobutanoyl]sulfanyl-3-methyl-2-(propylamino)butanoate
SMILESCCCN[C@H](C(=O)OC)C(C)(C)SC(=O)CCC(=O)SC(C)(C)[C@H](NC(=O)CC)C(=O)OC
InChIInChI=1S/C22H38N2O7S2/c1-9-13-23-17(19(28)30-7)21(3,4)32-15(26)11-12-16(27)33-22(5,6)18(20(29)31-8)24-14(25)10-2/h17-18,23H,9-13H2,1-8H3,(H,24,25)/t17-,18-/m1/s1
InChIKeyKVDGRSKJSDESRR-QZTJIDSGSA-N
MW506.69 g/mol
LogP2.45
Rot. Bonds14

About methyl (2R)-3-[4-[(3R)-4-methoxy-2-methyl-4-oxo-3-(propanoylamino)butan-2-yl]sulfanyl-4-oxobutanoyl]sulfanyl-3-methyl-2-(propylamino)butanoate

methyl (2R)-3-[4-[(3R)-4-methoxy-2-methyl-4-oxo-3-(propanoylamino)butan-2-yl]sulfanyl-4-oxobutanoyl]sulfanyl-3-methyl-2-(propylamino)butanoate (PubChem CID 134569860) has the molecular formula C22H38N2O7S2 and a molecular weight of 506.69 g/mol. Its IUPAC name is methyl (2R)-3-[4-[(3R)-4-methoxy-2-methyl-4-oxo-3-(propanoylamino)butan-2-yl]sulfanyl-4-oxobutanoyl]sulfanyl-3-methyl-2-(propylamino)butanoate.

Molecular Properties

Compound Namemethyl (2R)-3-[4-[(3R)-4-methoxy-2-methyl-4-oxo-3-(propanoylamino)butan-2-yl]sulfanyl-4-oxobutanoyl]sulfanyl-3-methyl-2-(propylamino)butanoate
PubChem CID134569860
Molecular FormulaC22H38N2O7S2
Molecular Weight506.69 g/mol
Exact Mass506.21
IUPAC Namemethyl (2R)-3-[4-[(3R)-4-methoxy-2-methyl-4-oxo-3-(propanoylamino)butan-2-yl]sulfanyl-4-oxobutanoyl]sulfanyl-3-methyl-2-(propylamino)butanoate
SMILESCCCN[C@H](C(=O)OC)C(C)(C)SC(=O)CCC(=O)SC(C)(C)[C@H](NC(=O)CC)C(=O)OC
InChIInChI=1S/C22H38N2O7S2/c1-9-13-23-17(19(28)30-7)21(3,4)32-15(26)11-12-16(27)33-22(5,6)18(20(29)31-8)24-14(25)10-2/h17-18,23H,9-13H2,1-8H3,(H,24,25)/t17-,18-/m1/s1
InChIKeyKVDGRSKJSDESRR-QZTJIDSGSA-N
XLogP2.45
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.69
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl (2R)-3-[4-[(3R)-4-methoxy-2-methyl-4-oxo-3-(propanoylamino)butan-2-yl]sulfanyl-4-oxobutanoyl]sulfanyl-3-methyl-2-(propylamino)butanoate with MolForge

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Related Compounds

3,3-dimethyl-2-(propylamino)butanamide
CID 61325789
(2R)-3-[4-[(2R)-2-carboxy-2-(propanoylamino)ethyl]sulfanyl-4-oxobutanoyl]sulfanyl-2-(propanoylamino)propanoic acid;methyl (2R)-3-[4-[(2R)-3-methoxy-3-oxo-2-(propanoylamino)propyl]sulfanyl-4-oxobutanoyl]sulfanyl-2-(propanoylamino)propanoate
CID 158453701
ethyl 3-(3-ethoxy-3-oxopropanoyl)sulfanyl-3-methyl-2-(2-methylbutanoylamino)butanoate
CID 129026159
3,3-dimethyl-2-(propylamino)butanoic acid
CID 61326415
methyl (2S)-2-(propylamino)pentanoate
CID 141145827
methyl 2-(propylamino)pentanoate
CID 60795873
methyl 2-(3,3-dimethylbutylamino)hexanoate
CID 102673049
methyl 2-(propylamino)octanoate
CID 60795997
ethyl 2-(2-methoxyethylamino)-3,3-dimethylbutanoate
CID 62540120
methyl 2-(pentanoylamino)propanoate
CID 541659
N-(2,2,7,7-tetramethyloctan-3-yl)propanamide
CID 90347364
ethyl (2S)-2-acetamido-3-(acetyloxymethoxycarbonylsulfanyl)-3-methylbutanoate
CID 142436134

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-[4-[(3R)-4-methoxy-2-methyl-4-oxo-3-(propanoylamino)butan-2-yl]sulfanyl-4-oxobutanoyl]sulfanyl-3-methyl-2-(propylamino)butanoate?
The IUPAC name of methyl (2R)-3-[4-[(3R)-4-methoxy-2-methyl-4-oxo-3-(propanoylamino)butan-2-yl]sulfanyl-4-oxobutanoyl]sulfanyl-3-methyl-2-(propylamino)butanoate (CID 134569860) is methyl (2R)-3-[4-[(3R)-4-methoxy-2-methyl-4-oxo-3-(propanoylamino)butan-2-yl]sulfanyl-4-oxobutanoyl]sulfanyl-3-methyl-2-(propylamino)butanoate.
What is the SMILES notation for methyl (2R)-3-[4-[(3R)-4-methoxy-2-methyl-4-oxo-3-(propanoylamino)butan-2-yl]sulfanyl-4-oxobutanoyl]sulfanyl-3-methyl-2-(propylamino)butanoate?
The canonical SMILES for methyl (2R)-3-[4-[(3R)-4-methoxy-2-methyl-4-oxo-3-(propanoylamino)butan-2-yl]sulfanyl-4-oxobutanoyl]sulfanyl-3-methyl-2-(propylamino)butanoate is CCCN[C@H](C(=O)OC)C(C)(C)SC(=O)CCC(=O)SC(C)(C)[C@H](NC(=O)CC)C(=O)OC.
What is the InChIKey of methyl (2R)-3-[4-[(3R)-4-methoxy-2-methyl-4-oxo-3-(propanoylamino)butan-2-yl]sulfanyl-4-oxobutanoyl]sulfanyl-3-methyl-2-(propylamino)butanoate?
The InChIKey is KVDGRSKJSDESRR-QZTJIDSGSA-N. The full InChI is InChI=1S/C22H38N2O7S2/c1-9-13-23-17(19(28)30-7)21(3,4)32-15(26)11-12-16(27)33-22(5,6)18(20(29)31-8)24-14(25)10-2/h17-18,23H,9-13H2,1-8H3,(H,24,25)/t17-,18-/m1/s1.
What are the key properties of methyl (2R)-3-[4-[(3R)-4-methoxy-2-methyl-4-oxo-3-(propanoylamino)butan-2-yl]sulfanyl-4-oxobutanoyl]sulfanyl-3-methyl-2-(propylamino)butanoate?
methyl (2R)-3-[4-[(3R)-4-methoxy-2-methyl-4-oxo-3-(propanoylamino)butan-2-yl]sulfanyl-4-oxobutanoyl]sulfanyl-3-methyl-2-(propylamino)butanoate has a molecular weight of 506.69 g/mol, XLogP of 2.45, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-[4-[(3R)-4-methoxy-2-methyl-4-oxo-3-(propanoylamino)butan-2-yl]sulfanyl-4-oxobutanoyl]sulfanyl-3-methyl-2-(propylamino)butanoate is sourced from PubChem (CID 134569860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).