(2R)-2-amino-3-[[2-(4-methoxyphenyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]sulfanyl]propanoic acid

C25H23NO3S — CID 122195347

IUPAC(2R)-2-amino-3-[[2-(4-methoxyphenyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]sulfanyl]propanoic acid
SMILESCOc1ccc(C2(SC[C@H](N)C(=O)O)c3ccccc3C=Cc3ccccc32)cc1
InChIInChI=1S/C25H23NO3S/c1-29-20-14-12-19(13-15-20)25(30-16-23(26)24(27)28)21-8-4-2-6-17(21)10-11-18-7-3-5-9-22(18)25/h2-15,23H,16,26H2,1H3,(H,27,28)/t23-/m0/s1
InChIKeyPHHHHYGUVGPBLS-QHCPKHFHSA-N
MW417.53 g/mol
LogP4.62
Rot. Bonds6

About (2R)-2-amino-3-[[2-(4-methoxyphenyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]sulfanyl]propanoic acid

(2R)-2-amino-3-[[2-(4-methoxyphenyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]sulfanyl]propanoic acid (PubChem CID 122195347) has the molecular formula C25H23NO3S and a molecular weight of 417.53 g/mol. Its IUPAC name is (2R)-2-amino-3-[[2-(4-methoxyphenyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[[2-(4-methoxyphenyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]sulfanyl]propanoic acid
PubChem CID122195347
Molecular FormulaC25H23NO3S
Molecular Weight417.53 g/mol
Exact Mass417.14
IUPAC Name(2R)-2-amino-3-[[2-(4-methoxyphenyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]sulfanyl]propanoic acid
SMILESCOc1ccc(C2(SC[C@H](N)C(=O)O)c3ccccc3C=Cc3ccccc32)cc1
InChIInChI=1S/C25H23NO3S/c1-29-20-14-12-19(13-15-20)25(30-16-23(26)24(27)28)21-8-4-2-6-17(21)10-11-18-7-3-5-9-22(18)25/h2-15,23H,16,26H2,1H3,(H,27,28)/t23-/m0/s1
InChIKeyPHHHHYGUVGPBLS-QHCPKHFHSA-N
XLogP4.62
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R)-2-amino-3-[[2-(4-methoxyphenyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]sulfanyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[[2-(4-methoxyphenyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]sulfanyl]propanoic acid?
The IUPAC name of (2R)-2-amino-3-[[2-(4-methoxyphenyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]sulfanyl]propanoic acid (CID 122195347) is (2R)-2-amino-3-[[2-(4-methoxyphenyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]sulfanyl]propanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[[2-(4-methoxyphenyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]sulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-amino-3-[[2-(4-methoxyphenyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]sulfanyl]propanoic acid is COc1ccc(C2(SC[C@H](N)C(=O)O)c3ccccc3C=Cc3ccccc32)cc1.
What is the InChIKey of (2R)-2-amino-3-[[2-(4-methoxyphenyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]sulfanyl]propanoic acid?
The InChIKey is PHHHHYGUVGPBLS-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H23NO3S/c1-29-20-14-12-19(13-15-20)25(30-16-23(26)24(27)28)21-8-4-2-6-17(21)10-11-18-7-3-5-9-22(18)25/h2-15,23H,16,26H2,1H3,(H,27,28)/t23-/m0/s1.
What are the key properties of (2R)-2-amino-3-[[2-(4-methoxyphenyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]sulfanyl]propanoic acid?
(2R)-2-amino-3-[[2-(4-methoxyphenyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]sulfanyl]propanoic acid has a molecular weight of 417.53 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[[2-(4-methoxyphenyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]sulfanyl]propanoic acid is sourced from PubChem (CID 122195347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).