(2S)-3-hydroxy-2-methyl-2-[[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propanoic acid

C27H29NO3 — CID 147007724

IUPAC(2S)-3-hydroxy-2-methyl-2-[[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propanoic acid
SMILESCc1ccc(CN[C@@](C)(CO)C(=O)O)cc1/C=C/c1cccc(-c2ccccc2)c1C
InChIInChI=1S/C27H29NO3/c1-19-12-13-21(17-28-27(3,18-29)26(30)31)16-24(19)15-14-22-10-7-11-25(20(22)2)23-8-5-4-6-9-23/h4-16,28-29H,17-18H2,1-3H3,(H,30,31)/b15-14+/t27-/m0/s1
InChIKeyATGZFDUWDZOLOS-RTHBMQBDSA-N
MW415.53 g/mol
LogP5.07
Rot. Bonds8

About (2S)-3-hydroxy-2-methyl-2-[[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propanoic acid

(2S)-3-hydroxy-2-methyl-2-[[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propanoic acid (PubChem CID 147007724) has the molecular formula C27H29NO3 and a molecular weight of 415.53 g/mol. Its IUPAC name is (2S)-3-hydroxy-2-methyl-2-[[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-hydroxy-2-methyl-2-[[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propanoic acid
PubChem CID147007724
Molecular FormulaC27H29NO3
Molecular Weight415.53 g/mol
Exact Mass415.21
IUPAC Name(2S)-3-hydroxy-2-methyl-2-[[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propanoic acid
SMILESCc1ccc(CN[C@@](C)(CO)C(=O)O)cc1/C=C/c1cccc(-c2ccccc2)c1C
InChIInChI=1S/C27H29NO3/c1-19-12-13-21(17-28-27(3,18-29)26(30)31)16-24(19)15-14-22-10-7-11-25(20(22)2)23-8-5-4-6-9-23/h4-16,28-29H,17-18H2,1-3H3,(H,30,31)/b15-14+/t27-/m0/s1
InChIKeyATGZFDUWDZOLOS-RTHBMQBDSA-N
XLogP5.07
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.53
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 3024570

Frequently Asked Questions

What is the IUPAC name of (2S)-3-hydroxy-2-methyl-2-[[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propanoic acid?
The IUPAC name of (2S)-3-hydroxy-2-methyl-2-[[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propanoic acid (CID 147007724) is (2S)-3-hydroxy-2-methyl-2-[[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propanoic acid.
What is the SMILES notation for (2S)-3-hydroxy-2-methyl-2-[[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propanoic acid?
The canonical SMILES for (2S)-3-hydroxy-2-methyl-2-[[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propanoic acid is Cc1ccc(CN[C@@](C)(CO)C(=O)O)cc1/C=C/c1cccc(-c2ccccc2)c1C.
What is the InChIKey of (2S)-3-hydroxy-2-methyl-2-[[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propanoic acid?
The InChIKey is ATGZFDUWDZOLOS-RTHBMQBDSA-N. The full InChI is InChI=1S/C27H29NO3/c1-19-12-13-21(17-28-27(3,18-29)26(30)31)16-24(19)15-14-22-10-7-11-25(20(22)2)23-8-5-4-6-9-23/h4-16,28-29H,17-18H2,1-3H3,(H,30,31)/b15-14+/t27-/m0/s1.
What are the key properties of (2S)-3-hydroxy-2-methyl-2-[[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propanoic acid?
(2S)-3-hydroxy-2-methyl-2-[[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propanoic acid has a molecular weight of 415.53 g/mol, XLogP of 5.07, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hydroxy-2-methyl-2-[[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propanoic acid is sourced from PubChem (CID 147007724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).