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

C25H23NO2S — CID 70053909

IUPAC(2R)-2-amino-3-[[2-(4-methylphenyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]sulfanyl]propanoic acid
SMILESCc1ccc(C2(SC[C@H](N)C(=O)O)c3ccccc3C=Cc3ccccc32)cc1
InChIInChI=1S/C25H23NO2S/c1-17-10-14-20(15-11-17)25(29-16-23(26)24(27)28)21-8-4-2-6-18(21)12-13-19-7-3-5-9-22(19)25/h2-15,23H,16,26H2,1H3,(H,27,28)/t23-/m0/s1
InChIKeyKCUGWQRFPCYWEP-QHCPKHFHSA-N
MW401.53 g/mol
LogP4.92
Rot. Bonds5

About (2R)-2-amino-3-[[2-(4-methylphenyl)-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-methylphenyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]sulfanyl]propanoic acid (PubChem CID 70053909) has the molecular formula C25H23NO2S and a molecular weight of 401.53 g/mol. Its IUPAC name is (2R)-2-amino-3-[[2-(4-methylphenyl)-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-methylphenyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]sulfanyl]propanoic acid
PubChem CID70053909
Molecular FormulaC25H23NO2S
Molecular Weight401.53 g/mol
Exact Mass401.14
IUPAC Name(2R)-2-amino-3-[[2-(4-methylphenyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]sulfanyl]propanoic acid
SMILESCc1ccc(C2(SC[C@H](N)C(=O)O)c3ccccc3C=Cc3ccccc32)cc1
InChIInChI=1S/C25H23NO2S/c1-17-10-14-20(15-11-17)25(29-16-23(26)24(27)28)21-8-4-2-6-18(21)12-13-19-7-3-5-9-22(19)25/h2-15,23H,16,26H2,1H3,(H,27,28)/t23-/m0/s1
InChIKeyKCUGWQRFPCYWEP-QHCPKHFHSA-N
XLogP4.92
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R)-2-amino-3-[[2-(4-methylphenyl)-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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Related Compounds

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CID 70056074
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CID 71748289
(2R)-2-amino-3-[[2-[3-(trifluoromethyl)phenyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]sulfanyl]propanoic acid
CID 122195344
(2S)-2-aminopentanedioic acid;toluene
CID 67117620
2-amino-3-(4-methylphenyl)propanoic acid;hydrobromide
CID 172898206
2-aminopropanoic acid;toluene
CID 18362169
sodium;(2S)-2-amino-3-(4-methylphenyl)propanoic acid;hydroxide
CID 160538956
(2S)-2-amino-3-[2-(4-methylphenoxy)ethylsulfanyl]propanoic acid
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CID 13192756
2-amino-3-(3-amino-2-methylphenyl)sulfanylpropanoic acid
CID 79143906
(2S)-2-amino-3-phenylpropanoic acid;4-methylbenzenesulfonic acid
CID 13000996
(2S)-2-amino-3-phenylpropanoic acid;λ2-stannane
CID 175107963

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[[2-(4-methylphenyl)-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-methylphenyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]sulfanyl]propanoic acid (CID 70053909) is (2R)-2-amino-3-[[2-(4-methylphenyl)-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-methylphenyl)-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-methylphenyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]sulfanyl]propanoic acid is Cc1ccc(C2(SC[C@H](N)C(=O)O)c3ccccc3C=Cc3ccccc32)cc1.
What is the InChIKey of (2R)-2-amino-3-[[2-(4-methylphenyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]sulfanyl]propanoic acid?
The InChIKey is KCUGWQRFPCYWEP-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H23NO2S/c1-17-10-14-20(15-11-17)25(29-16-23(26)24(27)28)21-8-4-2-6-18(21)12-13-19-7-3-5-9-22(19)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-methylphenyl)-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-methylphenyl)-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 401.53 g/mol, XLogP of 4.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[[2-(4-methylphenyl)-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 70053909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).