(2R)-2-acetamido-3-[(1R)-1-(cyclohexanecarbonyloxy)ethoxy]carbonylsulfanylpropanoic acid

C15H23NO7S — CID 126705034

IUPAC(2R)-2-acetamido-3-[(1R)-1-(cyclohexanecarbonyloxy)ethoxy]carbonylsulfanylpropanoic acid
SMILESCC(=O)N[C@@H](CSC(=O)O[C@H](C)OC(=O)C1CCCCC1)C(=O)O
InChIInChI=1S/C15H23NO7S/c1-9(17)16-12(13(18)19)8-24-15(21)23-10(2)22-14(20)11-6-4-3-5-7-11/h10-12H,3-8H2,1-2H3,(H,16,17)(H,18,19)/t10-,12+/m1/s1
InChIKeySMFZTENEDTZHNU-PWSUYJOCSA-N
MW361.42 g/mol
LogP1.91
Rot. Bonds7

About (2R)-2-acetamido-3-[(1R)-1-(cyclohexanecarbonyloxy)ethoxy]carbonylsulfanylpropanoic acid

(2R)-2-acetamido-3-[(1R)-1-(cyclohexanecarbonyloxy)ethoxy]carbonylsulfanylpropanoic acid (PubChem CID 126705034) has the molecular formula C15H23NO7S and a molecular weight of 361.42 g/mol. Its IUPAC name is (2R)-2-acetamido-3-[(1R)-1-(cyclohexanecarbonyloxy)ethoxy]carbonylsulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-[(1R)-1-(cyclohexanecarbonyloxy)ethoxy]carbonylsulfanylpropanoic acid
PubChem CID126705034
Molecular FormulaC15H23NO7S
Molecular Weight361.42 g/mol
Exact Mass361.12
IUPAC Name(2R)-2-acetamido-3-[(1R)-1-(cyclohexanecarbonyloxy)ethoxy]carbonylsulfanylpropanoic acid
SMILESCC(=O)N[C@@H](CSC(=O)O[C@H](C)OC(=O)C1CCCCC1)C(=O)O
InChIInChI=1S/C15H23NO7S/c1-9(17)16-12(13(18)19)8-24-15(21)23-10(2)22-14(20)11-6-4-3-5-7-11/h10-12H,3-8H2,1-2H3,(H,16,17)(H,18,19)/t10-,12+/m1/s1
InChIKeySMFZTENEDTZHNU-PWSUYJOCSA-N
XLogP1.91
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 51.91
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

1-[2-[1-(cyclohexanecarbonyloxy)ethoxycarbonylsulfanyl]ethylcarbamoyloxy]ethyl cyclohexanecarboxylate
CID 126713758
[(2R)-2-acetamido-3-ethoxy-3-oxopropyl]sulfanylcarbonyloxymethyl cyclohexanecarboxylate
CID 126705110
[(1S)-1-acetyloxyethyl] cyclohexanecarboxylate
CID 70191604
(2S)-2-acetamido-3-(2-methylpropanoyloxymethoxycarbonylsulfanyl)propanoic acid
CID 126705122
(2R)-2-acetamido-3-(cyclopentylmethylsulfanyl)propanoic acid
CID 107774767
2-acetamido-3-(2-methylpropanoylsulfanyl)propanoic acid
CID 58429801
(2R)-2-acetamido-3-(2-methylprop-2-enoylsulfanyl)propanoic acid
CID 139441407
2-acetamido-3-(4-hydroxybutan-2-ylsulfanyl)propanoic acid;N-cyclohexylcyclohexanamine
CID 139600524
(2R)-2-acetamido-3-[2-(cyclopentylamino)-2-oxoethyl]sulfanylpropanoic acid
CID 107774237
(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
(2S)-2-acetamido-3-[(2S)-2-hydroxypropyl]sulfanylpropanoic acid
CID 40642510

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-[(1R)-1-(cyclohexanecarbonyloxy)ethoxy]carbonylsulfanylpropanoic acid?
The IUPAC name of (2R)-2-acetamido-3-[(1R)-1-(cyclohexanecarbonyloxy)ethoxy]carbonylsulfanylpropanoic acid (CID 126705034) is (2R)-2-acetamido-3-[(1R)-1-(cyclohexanecarbonyloxy)ethoxy]carbonylsulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-[(1R)-1-(cyclohexanecarbonyloxy)ethoxy]carbonylsulfanylpropanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-[(1R)-1-(cyclohexanecarbonyloxy)ethoxy]carbonylsulfanylpropanoic acid is CC(=O)N[C@@H](CSC(=O)O[C@H](C)OC(=O)C1CCCCC1)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-[(1R)-1-(cyclohexanecarbonyloxy)ethoxy]carbonylsulfanylpropanoic acid?
The InChIKey is SMFZTENEDTZHNU-PWSUYJOCSA-N. The full InChI is InChI=1S/C15H23NO7S/c1-9(17)16-12(13(18)19)8-24-15(21)23-10(2)22-14(20)11-6-4-3-5-7-11/h10-12H,3-8H2,1-2H3,(H,16,17)(H,18,19)/t10-,12+/m1/s1.
What are the key properties of (2R)-2-acetamido-3-[(1R)-1-(cyclohexanecarbonyloxy)ethoxy]carbonylsulfanylpropanoic acid?
(2R)-2-acetamido-3-[(1R)-1-(cyclohexanecarbonyloxy)ethoxy]carbonylsulfanylpropanoic acid has a molecular weight of 361.42 g/mol, XLogP of 1.91, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-[(1R)-1-(cyclohexanecarbonyloxy)ethoxy]carbonylsulfanylpropanoic acid is sourced from PubChem (CID 126705034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).