(2S)-2-amino-3-[4-[2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetyl]oxyphenyl]propanoic acid

C29H33NO6 — CID 122498824

IUPAC(2S)-2-amino-3-[4-[2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetyl]oxyphenyl]propanoic acid
SMILESCc1cc(OCC(=O)Oc2ccc(C[C@H](N)C(=O)O)cc2)cc(C)c1Cc1ccc(O)c(C(C)C)c1
InChIInChI=1S/C29H33NO6/c1-17(2)24-13-21(7-10-27(24)31)14-25-18(3)11-23(12-19(25)4)35-16-28(32)36-22-8-5-20(6-9-22)15-26(30)29(33)34/h5-13,17,26,31H,14-16,30H2,1-4H3,(H,33,34)/t26-/m0/s1
InChIKeyATKFCGFHXGQFPW-SANMLTNESA-N
MW491.58 g/mol
LogP4.66
Rot. Bonds10

About (2S)-2-amino-3-[4-[2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetyl]oxyphenyl]propanoic acid

(2S)-2-amino-3-[4-[2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetyl]oxyphenyl]propanoic acid (PubChem CID 122498824) has the molecular formula C29H33NO6 and a molecular weight of 491.58 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetyl]oxyphenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetyl]oxyphenyl]propanoic acid
PubChem CID122498824
Molecular FormulaC29H33NO6
Molecular Weight491.58 g/mol
Exact Mass491.23
IUPAC Name(2S)-2-amino-3-[4-[2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetyl]oxyphenyl]propanoic acid
SMILESCc1cc(OCC(=O)Oc2ccc(C[C@H](N)C(=O)O)cc2)cc(C)c1Cc1ccc(O)c(C(C)C)c1
InChIInChI=1S/C29H33NO6/c1-17(2)24-13-21(7-10-27(24)31)14-25-18(3)11-23(12-19(25)4)35-16-28(32)36-22-8-5-20(6-9-22)15-26(30)29(33)34/h5-13,17,26,31H,14-16,30H2,1-4H3,(H,33,34)/t26-/m0/s1
InChIKeyATKFCGFHXGQFPW-SANMLTNESA-N
XLogP4.66
TPSA119.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.58
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-[4-[2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetyl]oxyphenyl]propanoic acid;hydrochloride
CID 162651838
propyl 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetate
CID 122498822
1-amino-3-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]propan-2-one
CID 159565620
1-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]butan-2-one
CID 159245963
N-ethyl-2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetamide
CID 134249644
5-amino-1-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]pentan-2-one acetate
CID 157479704
1-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]-5-phenylpentan-2-one
CID 159161743
2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]-N-prop-2-enylacetamide
CID 134249295
1-(3-hydroxyphenyl)-3-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]propan-2-one
CID 157389999
piperidin-4-yl 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetate
CID 122476177
4-[[4-(dichlorophosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol
CID 162464815
N-benzyl-2-[3-bromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenoxy]acetamide
CID 139426691

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetyl]oxyphenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-[2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetyl]oxyphenyl]propanoic acid (CID 122498824) is (2S)-2-amino-3-[4-[2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetyl]oxyphenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-[2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetyl]oxyphenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-[2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetyl]oxyphenyl]propanoic acid is Cc1cc(OCC(=O)Oc2ccc(C[C@H](N)C(=O)O)cc2)cc(C)c1Cc1ccc(O)c(C(C)C)c1.
What is the InChIKey of (2S)-2-amino-3-[4-[2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetyl]oxyphenyl]propanoic acid?
The InChIKey is ATKFCGFHXGQFPW-SANMLTNESA-N. The full InChI is InChI=1S/C29H33NO6/c1-17(2)24-13-21(7-10-27(24)31)14-25-18(3)11-23(12-19(25)4)35-16-28(32)36-22-8-5-20(6-9-22)15-26(30)29(33)34/h5-13,17,26,31H,14-16,30H2,1-4H3,(H,33,34)/t26-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-[2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetyl]oxyphenyl]propanoic acid?
(2S)-2-amino-3-[4-[2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetyl]oxyphenyl]propanoic acid has a molecular weight of 491.58 g/mol, XLogP of 4.66, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-[2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetyl]oxyphenyl]propanoic acid is sourced from PubChem (CID 122498824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).