2-[3-[2-[heptyl-[2-(3-methoxyphenyl)acetyl]amino]ethyl]phenoxy]-2-methylbutanoic acid

C29H41NO5 — CID 57438347

IUPAC2-[3-[2-[heptyl-[2-(3-methoxyphenyl)acetyl]amino]ethyl]phenoxy]-2-methylbutanoic acid
SMILESCCCCCCCN(CCc1cccc(OC(C)(CC)C(=O)O)c1)C(=O)Cc1cccc(OC)c1
InChIInChI=1S/C29H41NO5/c1-5-7-8-9-10-18-30(27(31)22-24-14-12-15-25(21-24)34-4)19-17-23-13-11-16-26(20-23)35-29(3,6-2)28(32)33/h11-16,20-21H,5-10,17-19,22H2,1-4H3,(H,32,33)
InChIKeyZJTRVMBNEVZRAI-UHFFFAOYSA-N
MW483.65 g/mol
LogP5.91
Rot. Bonds16

About 2-[3-[2-[heptyl-[2-(3-methoxyphenyl)acetyl]amino]ethyl]phenoxy]-2-methylbutanoic acid

2-[3-[2-[heptyl-[2-(3-methoxyphenyl)acetyl]amino]ethyl]phenoxy]-2-methylbutanoic acid (PubChem CID 57438347) has the molecular formula C29H41NO5 and a molecular weight of 483.65 g/mol. Its IUPAC name is 2-[3-[2-[heptyl-[2-(3-methoxyphenyl)acetyl]amino]ethyl]phenoxy]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[3-[2-[heptyl-[2-(3-methoxyphenyl)acetyl]amino]ethyl]phenoxy]-2-methylbutanoic acid
PubChem CID57438347
Molecular FormulaC29H41NO5
Molecular Weight483.65 g/mol
Exact Mass483.30
IUPAC Name2-[3-[2-[heptyl-[2-(3-methoxyphenyl)acetyl]amino]ethyl]phenoxy]-2-methylbutanoic acid
SMILESCCCCCCCN(CCc1cccc(OC(C)(CC)C(=O)O)c1)C(=O)Cc1cccc(OC)c1
InChIInChI=1S/C29H41NO5/c1-5-7-8-9-10-18-30(27(31)22-24-14-12-15-25(21-24)34-4)19-17-23-13-11-16-26(20-23)35-29(3,6-2)28(32)33/h11-16,20-21H,5-10,17-19,22H2,1-4H3,(H,32,33)
InChIKeyZJTRVMBNEVZRAI-UHFFFAOYSA-N
XLogP5.91
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.65
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-[2-[heptyl-[2-(3-methoxyphenyl)acetyl]amino]ethyl]phenoxy]-2-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[3-[2-[heptyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]ethyl]phenoxy]-2-methylbutanoic acid
CID 10280378
2-(3-methoxyphenoxy)-2-methylbutanoic acid
CID 114987502
N-benzyl-2-(3-methoxyphenyl)-N-(2-phenylethyl)acetamide
CID 55331004
1-methoxy-3-nonadecylbenzene
CID 154507578
N-(2-chloroethyl)-N-ethyl-2-(3-methoxyphenyl)acetamide
CID 63395047
3-(3-methoxyphenyl)-N,N-dipropylpropanamide
CID 86913065
N-(2-chloroethyl)-N-(2-methoxyethyl)-2-(3-methoxyphenyl)acetamide
CID 113468253
N,N-bis(2-cyanoethyl)-2-(3-methoxyphenyl)acetamide
CID 51185583
1-(3-methoxyphenyl)heptan-2-one
CID 61056670
2-(3-aminophenyl)-N-hexyl-N-(2-hydroxyethyl)acetamide
CID 62498199
methyl 3-[ethyl-[2-(3-methoxyphenyl)acetyl]amino]propanoate
CID 61009469
2-[acetyl-[2-(3-methoxyphenyl)ethyl]amino]-N-butylacetamide
CID 113164636

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[heptyl-[2-(3-methoxyphenyl)acetyl]amino]ethyl]phenoxy]-2-methylbutanoic acid?
The IUPAC name of 2-[3-[2-[heptyl-[2-(3-methoxyphenyl)acetyl]amino]ethyl]phenoxy]-2-methylbutanoic acid (CID 57438347) is 2-[3-[2-[heptyl-[2-(3-methoxyphenyl)acetyl]amino]ethyl]phenoxy]-2-methylbutanoic acid.
What is the SMILES notation for 2-[3-[2-[heptyl-[2-(3-methoxyphenyl)acetyl]amino]ethyl]phenoxy]-2-methylbutanoic acid?
The canonical SMILES for 2-[3-[2-[heptyl-[2-(3-methoxyphenyl)acetyl]amino]ethyl]phenoxy]-2-methylbutanoic acid is CCCCCCCN(CCc1cccc(OC(C)(CC)C(=O)O)c1)C(=O)Cc1cccc(OC)c1.
What is the InChIKey of 2-[3-[2-[heptyl-[2-(3-methoxyphenyl)acetyl]amino]ethyl]phenoxy]-2-methylbutanoic acid?
The InChIKey is ZJTRVMBNEVZRAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41NO5/c1-5-7-8-9-10-18-30(27(31)22-24-14-12-15-25(21-24)34-4)19-17-23-13-11-16-26(20-23)35-29(3,6-2)28(32)33/h11-16,20-21H,5-10,17-19,22H2,1-4H3,(H,32,33).
What are the key properties of 2-[3-[2-[heptyl-[2-(3-methoxyphenyl)acetyl]amino]ethyl]phenoxy]-2-methylbutanoic acid?
2-[3-[2-[heptyl-[2-(3-methoxyphenyl)acetyl]amino]ethyl]phenoxy]-2-methylbutanoic acid has a molecular weight of 483.65 g/mol, XLogP of 5.91, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[heptyl-[2-(3-methoxyphenyl)acetyl]amino]ethyl]phenoxy]-2-methylbutanoic acid is sourced from PubChem (CID 57438347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).