methyl (2R)-2-[[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-methylpentanoate

C19H33NO6S — CID 54543147

IUPACmethyl (2R)-2-[[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@@H](CC(C)C)N(CC(=O)OC(C)(C)C)C(=O)[C@H](C)CSC(C)=O
InChIInChI=1S/C19H33NO6S/c1-12(2)9-15(18(24)25-8)20(10-16(22)26-19(5,6)7)17(23)13(3)11-27-14(4)21/h12-13,15H,9-11H2,1-8H3/t13-,15-/m1/s1
InChIKeyZEQRLZFMEJCPSN-UKRRQHHQSA-N
MW403.54 g/mol
LogP2.66
Rot. Bonds9

About methyl (2R)-2-[[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-methylpentanoate

methyl (2R)-2-[[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-methylpentanoate (PubChem CID 54543147) has the molecular formula C19H33NO6S and a molecular weight of 403.54 g/mol. Its IUPAC name is methyl (2R)-2-[[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-methylpentanoate
PubChem CID54543147
Molecular FormulaC19H33NO6S
Molecular Weight403.54 g/mol
Exact Mass403.20
IUPAC Namemethyl (2R)-2-[[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@@H](CC(C)C)N(CC(=O)OC(C)(C)C)C(=O)[C@H](C)CSC(C)=O
InChIInChI=1S/C19H33NO6S/c1-12(2)9-15(18(24)25-8)20(10-16(22)26-19(5,6)7)17(23)13(3)11-27-14(4)21/h12-13,15H,9-11H2,1-8H3/t13-,15-/m1/s1
InChIKeyZEQRLZFMEJCPSN-UKRRQHHQSA-N
XLogP2.66
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.54
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[(3-acetylsulfanyl-2-methylpropanoyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pentanoate
CID 57201825
methyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoate
CID 139916813
methyl 2-[4-[(3-acetylsulfanyl-2-methylpropanoyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]acetate
CID 57243231
methyl (2S)-2-[acetyl-(2-amino-2-sulfanylideneethyl)amino]-4-methylpentanoate
CID 25197704
4-O-tert-butyl 1-O-methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioate
CID 11761243
methyl (2S)-2-[acetyl(methyl)amino]-4-methylpentanoate
CID 131852765
methyl (2S)-2-[acetyl(hydroxy)amino]-4-methylpentanoate
CID 10845818
methyl (2S)-2-[acetyl(cyanomethyl)amino]-4-methylpentanoate
CID 25197703
ethane;methyl 3-(3,5-dibromophenyl)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-prop-1-en-2-ylamino]propanoate
CID 145450681
methyl 2-[[(2S)-2-amino-4-methylpentanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 175356927
5-O-tert-butyl 1-O-methyl (3R)-3-(2-methylpropyl)pentanedioate
CID 86625413
tert-butyl 2-[(2S)-2-amino-4-methylpentyl]sulfanylacetate
CID 54147463

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2R)-2-[[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-methylpentanoate (CID 54543147) is methyl (2R)-2-[[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2R)-2-[[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2R)-2-[[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-methylpentanoate is COC(=O)[C@@H](CC(C)C)N(CC(=O)OC(C)(C)C)C(=O)[C@H](C)CSC(C)=O.
What is the InChIKey of methyl (2R)-2-[[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-methylpentanoate?
The InChIKey is ZEQRLZFMEJCPSN-UKRRQHHQSA-N. The full InChI is InChI=1S/C19H33NO6S/c1-12(2)9-15(18(24)25-8)20(10-16(22)26-19(5,6)7)17(23)13(3)11-27-14(4)21/h12-13,15H,9-11H2,1-8H3/t13-,15-/m1/s1.
What are the key properties of methyl (2R)-2-[[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-methylpentanoate?
methyl (2R)-2-[[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-methylpentanoate has a molecular weight of 403.54 g/mol, XLogP of 2.66, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-methylpentanoate is sourced from PubChem (CID 54543147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).