2-(acetylsulfanylmethyl)-3-[(1S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl]propanoic acid

C16H25NO5S — CID 141030528

IUPAC2-(acetylsulfanylmethyl)-3-[(1S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl]propanoic acid
SMILESCC(=O)SCC(C[C@@H]1C=C[C@H](NC(=O)OC(C)(C)C)C1)C(=O)O
InChIInChI=1S/C16H25NO5S/c1-10(18)23-9-12(14(19)20)7-11-5-6-13(8-11)17-15(21)22-16(2,3)4/h5-6,11-13H,7-9H2,1-4H3,(H,17,21)(H,19,20)/t11-,12?,13-/m0/s1
InChIKeyCYRQOKDPUSINKH-RXTYADHFSA-N
MW343.45 g/mol
LogP2.83
Rot. Bonds6

About 2-(acetylsulfanylmethyl)-3-[(1S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl]propanoic acid

2-(acetylsulfanylmethyl)-3-[(1S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl]propanoic acid (PubChem CID 141030528) has the molecular formula C16H25NO5S and a molecular weight of 343.45 g/mol. Its IUPAC name is 2-(acetylsulfanylmethyl)-3-[(1S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl]propanoic acid.

Molecular Properties

Compound Name2-(acetylsulfanylmethyl)-3-[(1S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl]propanoic acid
PubChem CID141030528
Molecular FormulaC16H25NO5S
Molecular Weight343.45 g/mol
Exact Mass343.15
IUPAC Name2-(acetylsulfanylmethyl)-3-[(1S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl]propanoic acid
SMILESCC(=O)SCC(C[C@@H]1C=C[C@H](NC(=O)OC(C)(C)C)C1)C(=O)O
InChIInChI=1S/C16H25NO5S/c1-10(18)23-9-12(14(19)20)7-11-5-6-13(8-11)17-15(21)22-16(2,3)4/h5-6,11-13H,7-9H2,1-4H3,(H,17,21)(H,19,20)/t11-,12?,13-/m0/s1
InChIKeyCYRQOKDPUSINKH-RXTYADHFSA-N
XLogP2.83
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(acetylsulfanylmethyl)-3-[(1S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl]propanoic acid?
The IUPAC name of 2-(acetylsulfanylmethyl)-3-[(1S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl]propanoic acid (CID 141030528) is 2-(acetylsulfanylmethyl)-3-[(1S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl]propanoic acid.
What is the SMILES notation for 2-(acetylsulfanylmethyl)-3-[(1S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl]propanoic acid?
The canonical SMILES for 2-(acetylsulfanylmethyl)-3-[(1S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl]propanoic acid is CC(=O)SCC(C[C@@H]1C=C[C@H](NC(=O)OC(C)(C)C)C1)C(=O)O.
What is the InChIKey of 2-(acetylsulfanylmethyl)-3-[(1S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl]propanoic acid?
The InChIKey is CYRQOKDPUSINKH-RXTYADHFSA-N. The full InChI is InChI=1S/C16H25NO5S/c1-10(18)23-9-12(14(19)20)7-11-5-6-13(8-11)17-15(21)22-16(2,3)4/h5-6,11-13H,7-9H2,1-4H3,(H,17,21)(H,19,20)/t11-,12?,13-/m0/s1.
What are the key properties of 2-(acetylsulfanylmethyl)-3-[(1S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl]propanoic acid?
2-(acetylsulfanylmethyl)-3-[(1S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl]propanoic acid has a molecular weight of 343.45 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(acetylsulfanylmethyl)-3-[(1S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl]propanoic acid is sourced from PubChem (CID 141030528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).