5-[(2R,3R,4R)-3,4-bis(methoxycarbonylamino)thiolan-2-yl]pentanoic acid

C13H22N2O6S — CID 11891190

IUPAC5-[(2R,3R,4R)-3,4-bis(methoxycarbonylamino)thiolan-2-yl]pentanoic acid
SMILESCOC(=O)N[C@@H]1[C@@H](NC(=O)OC)CS[C@@H]1CCCCC(=O)O
InChIInChI=1S/C13H22N2O6S/c1-20-12(18)14-8-7-22-9(5-3-4-6-10(16)17)11(8)15-13(19)21-2/h8-9,11H,3-7H2,1-2H3,(H,14,18)(H,15,19)(H,16,17)/t8-,9+,11+/m0/s1
InChIKeyMYWMFXBHMKFOKF-IQJOONFLSA-N
MW334.39 g/mol
LogP1.20
Rot. Bonds7

About 5-[(2R,3R,4R)-3,4-bis(methoxycarbonylamino)thiolan-2-yl]pentanoic acid

5-[(2R,3R,4R)-3,4-bis(methoxycarbonylamino)thiolan-2-yl]pentanoic acid (PubChem CID 11891190) has the molecular formula C13H22N2O6S and a molecular weight of 334.39 g/mol. Its IUPAC name is 5-[(2R,3R,4R)-3,4-bis(methoxycarbonylamino)thiolan-2-yl]pentanoic acid.

Molecular Properties

Compound Name5-[(2R,3R,4R)-3,4-bis(methoxycarbonylamino)thiolan-2-yl]pentanoic acid
PubChem CID11891190
Molecular FormulaC13H22N2O6S
Molecular Weight334.39 g/mol
Exact Mass334.12
IUPAC Name5-[(2R,3R,4R)-3,4-bis(methoxycarbonylamino)thiolan-2-yl]pentanoic acid
SMILESCOC(=O)N[C@@H]1[C@@H](NC(=O)OC)CS[C@@H]1CCCCC(=O)O
InChIInChI=1S/C13H22N2O6S/c1-20-12(18)14-8-7-22-9(5-3-4-6-10(16)17)11(8)15-13(19)21-2/h8-9,11H,3-7H2,1-2H3,(H,14,18)(H,15,19)(H,16,17)/t8-,9+,11+/m0/s1
InChIKeyMYWMFXBHMKFOKF-IQJOONFLSA-N
XLogP1.20
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R,3R,4R)-3,4-bis(methoxycarbonylamino)thiolan-2-yl]pentanoic acid?
The IUPAC name of 5-[(2R,3R,4R)-3,4-bis(methoxycarbonylamino)thiolan-2-yl]pentanoic acid (CID 11891190) is 5-[(2R,3R,4R)-3,4-bis(methoxycarbonylamino)thiolan-2-yl]pentanoic acid.
What is the SMILES notation for 5-[(2R,3R,4R)-3,4-bis(methoxycarbonylamino)thiolan-2-yl]pentanoic acid?
The canonical SMILES for 5-[(2R,3R,4R)-3,4-bis(methoxycarbonylamino)thiolan-2-yl]pentanoic acid is COC(=O)N[C@@H]1[C@@H](NC(=O)OC)CS[C@@H]1CCCCC(=O)O.
What is the InChIKey of 5-[(2R,3R,4R)-3,4-bis(methoxycarbonylamino)thiolan-2-yl]pentanoic acid?
The InChIKey is MYWMFXBHMKFOKF-IQJOONFLSA-N. The full InChI is InChI=1S/C13H22N2O6S/c1-20-12(18)14-8-7-22-9(5-3-4-6-10(16)17)11(8)15-13(19)21-2/h8-9,11H,3-7H2,1-2H3,(H,14,18)(H,15,19)(H,16,17)/t8-,9+,11+/m0/s1.
What are the key properties of 5-[(2R,3R,4R)-3,4-bis(methoxycarbonylamino)thiolan-2-yl]pentanoic acid?
5-[(2R,3R,4R)-3,4-bis(methoxycarbonylamino)thiolan-2-yl]pentanoic acid has a molecular weight of 334.39 g/mol, XLogP of 1.20, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,3R,4R)-3,4-bis(methoxycarbonylamino)thiolan-2-yl]pentanoic acid is sourced from PubChem (CID 11891190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).