(2S)-2-acetamido-3-(2-methylpropanoyloxymethoxycarbonylsulfanyl)propanoic acid

C11H17NO7S — CID 126705122

IUPAC(2S)-2-acetamido-3-(2-methylpropanoyloxymethoxycarbonylsulfanyl)propanoic acid
SMILESCC(=O)N[C@H](CSC(=O)OCOC(=O)C(C)C)C(=O)O
InChIInChI=1S/C11H17NO7S/c1-6(2)10(16)18-5-19-11(17)20-4-8(9(14)15)12-7(3)13/h6,8H,4-5H2,1-3H3,(H,12,13)(H,14,15)/t8-/m1/s1
InChIKeyHCOZTCVEHHGPJI-MRVPVSSYSA-N
MW307.32 g/mol
LogP0.60
Rot. Bonds7

About (2S)-2-acetamido-3-(2-methylpropanoyloxymethoxycarbonylsulfanyl)propanoic acid

(2S)-2-acetamido-3-(2-methylpropanoyloxymethoxycarbonylsulfanyl)propanoic acid (PubChem CID 126705122) has the molecular formula C11H17NO7S and a molecular weight of 307.32 g/mol. Its IUPAC name is (2S)-2-acetamido-3-(2-methylpropanoyloxymethoxycarbonylsulfanyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-acetamido-3-(2-methylpropanoyloxymethoxycarbonylsulfanyl)propanoic acid
PubChem CID126705122
Molecular FormulaC11H17NO7S
Molecular Weight307.32 g/mol
Exact Mass307.07
IUPAC Name(2S)-2-acetamido-3-(2-methylpropanoyloxymethoxycarbonylsulfanyl)propanoic acid
SMILESCC(=O)N[C@H](CSC(=O)OCOC(=O)C(C)C)C(=O)O
InChIInChI=1S/C11H17NO7S/c1-6(2)10(16)18-5-19-11(17)20-4-8(9(14)15)12-7(3)13/h6,8H,4-5H2,1-3H3,(H,12,13)(H,14,15)/t8-/m1/s1
InChIKeyHCOZTCVEHHGPJI-MRVPVSSYSA-N
XLogP0.60
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-acetylsulfanyl-2-[[2-methyl-2-(2-methylpropanoyloxymethoxycarbonylsulfanyl)propanoyl]amino]propanoic acid
CID 134483128
2-acetamido-3-(2-methylpropanoylsulfanyl)propanoic acid
CID 58429801
(2S)-2-acetamido-3-[[(2S)-2-acetamido-2-carboxyethyl]disulfanyl]propanoic acid
CID 11461484
(2R)-2-acetamido-3-[(E)-4-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-4-oxobut-2-enoyl]sulfanylpropanoic acid
CID 129026297
(2R)-2-acetamido-3-(2-methylprop-2-enoylsulfanyl)propanoic acid
CID 139441407
(2S)-2-acetamido-3-hydroxysulfanylpropanoic acid
CID 177062913
(2R)-2-acetamido-3-[(1R)-1-(cyclohexanecarbonyloxy)ethoxy]carbonylsulfanylpropanoic acid
CID 126705034
(2R)-2-(acetyloxymethoxycarbonylamino)-3-[hydroxy(2-methylpropanoyloxymethoxy)methyl]sulfanylpropanoic acid
CID 126707972
[(2R)-2-acetamido-3-ethoxy-3-oxopropyl]sulfanylcarbonyloxymethyl cyclohexanecarboxylate
CID 126705110
[(2R)-2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-oxo-3-phenylmethoxypropyl]sulfanylcarbonyloxymethyl 2-methylpropanoate
CID 134482987
(2S)-2-acetamido-3-[(2S)-2-hydroxypropyl]sulfanylpropanoic acid
CID 40642510
2-acetamido-3-(1,2-dichloroethenylsulfanyl)propanoic acid
CID 71333289

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-3-(2-methylpropanoyloxymethoxycarbonylsulfanyl)propanoic acid?
The IUPAC name of (2S)-2-acetamido-3-(2-methylpropanoyloxymethoxycarbonylsulfanyl)propanoic acid (CID 126705122) is (2S)-2-acetamido-3-(2-methylpropanoyloxymethoxycarbonylsulfanyl)propanoic acid.
What is the SMILES notation for (2S)-2-acetamido-3-(2-methylpropanoyloxymethoxycarbonylsulfanyl)propanoic acid?
The canonical SMILES for (2S)-2-acetamido-3-(2-methylpropanoyloxymethoxycarbonylsulfanyl)propanoic acid is CC(=O)N[C@H](CSC(=O)OCOC(=O)C(C)C)C(=O)O.
What is the InChIKey of (2S)-2-acetamido-3-(2-methylpropanoyloxymethoxycarbonylsulfanyl)propanoic acid?
The InChIKey is HCOZTCVEHHGPJI-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H17NO7S/c1-6(2)10(16)18-5-19-11(17)20-4-8(9(14)15)12-7(3)13/h6,8H,4-5H2,1-3H3,(H,12,13)(H,14,15)/t8-/m1/s1.
What are the key properties of (2S)-2-acetamido-3-(2-methylpropanoyloxymethoxycarbonylsulfanyl)propanoic acid?
(2S)-2-acetamido-3-(2-methylpropanoyloxymethoxycarbonylsulfanyl)propanoic acid has a molecular weight of 307.32 g/mol, XLogP of 0.60, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-3-(2-methylpropanoyloxymethoxycarbonylsulfanyl)propanoic acid is sourced from PubChem (CID 126705122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).