methyl (2S)-2-[[(2R)-2-acetylsulfanyl-3-methylbutanoyl]amino]-3-benzamidopropanoate

C18H24N2O5S — CID 10110320

IUPACmethyl (2S)-2-[[(2R)-2-acetylsulfanyl-3-methylbutanoyl]amino]-3-benzamidopropanoate
SMILESCOC(=O)[C@H](CNC(=O)c1ccccc1)NC(=O)[C@H](SC(C)=O)C(C)C
InChIInChI=1S/C18H24N2O5S/c1-11(2)15(26-12(3)21)17(23)20-14(18(24)25-4)10-19-16(22)13-8-6-5-7-9-13/h5-9,11,14-15H,10H2,1-4H3,(H,19,22)(H,20,23)/t14-,15+/m0/s1
InChIKeyRAXCHRKWGGESJJ-LSDHHAIUSA-N
MW380.47 g/mol
LogP1.38
Rot. Bonds8

About methyl (2S)-2-[[(2R)-2-acetylsulfanyl-3-methylbutanoyl]amino]-3-benzamidopropanoate

methyl (2S)-2-[[(2R)-2-acetylsulfanyl-3-methylbutanoyl]amino]-3-benzamidopropanoate (PubChem CID 10110320) has the molecular formula C18H24N2O5S and a molecular weight of 380.47 g/mol. Its IUPAC name is methyl (2S)-2-[[(2R)-2-acetylsulfanyl-3-methylbutanoyl]amino]-3-benzamidopropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2R)-2-acetylsulfanyl-3-methylbutanoyl]amino]-3-benzamidopropanoate
PubChem CID10110320
Molecular FormulaC18H24N2O5S
Molecular Weight380.47 g/mol
Exact Mass380.14
IUPAC Namemethyl (2S)-2-[[(2R)-2-acetylsulfanyl-3-methylbutanoyl]amino]-3-benzamidopropanoate
SMILESCOC(=O)[C@H](CNC(=O)c1ccccc1)NC(=O)[C@H](SC(C)=O)C(C)C
InChIInChI=1S/C18H24N2O5S/c1-11(2)15(26-12(3)21)17(23)20-14(18(24)25-4)10-19-16(22)13-8-6-5-7-9-13/h5-9,11,14-15H,10H2,1-4H3,(H,19,22)(H,20,23)/t14-,15+/m0/s1
InChIKeyRAXCHRKWGGESJJ-LSDHHAIUSA-N
XLogP1.38
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-4-[[(2S)-2-acetylsulfanyl-3-methylbutanoyl]amino]-2-amino-2-(benzamidomethyl)-4-methyl-3-oxopentanoate
CID 87515567
N-(3-amino-2-methyl-3-sulfanylidenepropyl)benzamide
CID 62668191
methyl (2S,4S)-2,4,5-tribenzamidopentanoate
CID 14566783
methyl (2R)-3-benzamido-2-hydroxypropanoate
CID 100946416
[(2R)-2-benzamido-3-methoxy-3-oxopropyl] benzoate
CID 86334795
(3R)-3-benzamido-4-methoxy-4-oxobutanoic acid
CID 124500287
methyl (2S)-2,6-bis[[(2S)-2,6-dibenzamidohexanoyl]amino]hexanoate
CID 11061840
methyl 2-benzamido-4-methylpent-4-enoate
CID 14493675
4-benzamido-3-methylbutanoic acid
CID 81064617
methyl (2S)-2-[[1-[[(2S)-2-acetylsulfanyl-3-methylbutanoyl]amino]cyclopentanecarbonyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 10790304
methyl (2S)-2-benzamidopropanoate
CID 6364617
methyl (2S)-2-[[(2R)-2-benzamido-3-methylbutanoyl]amino]-3-methylbutanoate
CID 2208900

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2R)-2-acetylsulfanyl-3-methylbutanoyl]amino]-3-benzamidopropanoate?
The IUPAC name of methyl (2S)-2-[[(2R)-2-acetylsulfanyl-3-methylbutanoyl]amino]-3-benzamidopropanoate (CID 10110320) is methyl (2S)-2-[[(2R)-2-acetylsulfanyl-3-methylbutanoyl]amino]-3-benzamidopropanoate.
What is the SMILES notation for methyl (2S)-2-[[(2R)-2-acetylsulfanyl-3-methylbutanoyl]amino]-3-benzamidopropanoate?
The canonical SMILES for methyl (2S)-2-[[(2R)-2-acetylsulfanyl-3-methylbutanoyl]amino]-3-benzamidopropanoate is COC(=O)[C@H](CNC(=O)c1ccccc1)NC(=O)[C@H](SC(C)=O)C(C)C.
What is the InChIKey of methyl (2S)-2-[[(2R)-2-acetylsulfanyl-3-methylbutanoyl]amino]-3-benzamidopropanoate?
The InChIKey is RAXCHRKWGGESJJ-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H24N2O5S/c1-11(2)15(26-12(3)21)17(23)20-14(18(24)25-4)10-19-16(22)13-8-6-5-7-9-13/h5-9,11,14-15H,10H2,1-4H3,(H,19,22)(H,20,23)/t14-,15+/m0/s1.
What are the key properties of methyl (2S)-2-[[(2R)-2-acetylsulfanyl-3-methylbutanoyl]amino]-3-benzamidopropanoate?
methyl (2S)-2-[[(2R)-2-acetylsulfanyl-3-methylbutanoyl]amino]-3-benzamidopropanoate has a molecular weight of 380.47 g/mol, XLogP of 1.38, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2R)-2-acetylsulfanyl-3-methylbutanoyl]amino]-3-benzamidopropanoate is sourced from PubChem (CID 10110320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).