(2S)-2-[4-[2-[1,3-benzoxazol-2-yl(heptyl)amino]ethyl]phenoxy]-3-phenylpropanoate

C31H35N2O4- — CID 91928423

IUPAC(2S)-2-[4-[2-[1,3-benzoxazol-2-yl(heptyl)amino]ethyl]phenoxy]-3-phenylpropanoate
SMILESCCCCCCCN(CCc1ccc(O[C@@H](Cc2ccccc2)C(=O)[O-])cc1)c1nc2ccccc2o1
InChIInChI=1S/C31H36N2O4/c1-2-3-4-5-11-21-33(31-32-27-14-9-10-15-28(27)37-31)22-20-24-16-18-26(19-17-24)36-29(30(34)35)23-25-12-7-6-8-13-25/h6-10,12-19,29H,2-5,11,20-23H2,1H3,(H,34,35)/p-1/t29-/m0/s1
InChIKeyCSFPOCDMBLMFTM-LJAQVGFWSA-M
MW499.63 g/mol
LogP5.59
Rot. Bonds15

About (2S)-2-[4-[2-[1,3-benzoxazol-2-yl(heptyl)amino]ethyl]phenoxy]-3-phenylpropanoate

(2S)-2-[4-[2-[1,3-benzoxazol-2-yl(heptyl)amino]ethyl]phenoxy]-3-phenylpropanoate (PubChem CID 91928423) has the molecular formula C31H35N2O4- and a molecular weight of 499.63 g/mol. Its IUPAC name is (2S)-2-[4-[2-[1,3-benzoxazol-2-yl(heptyl)amino]ethyl]phenoxy]-3-phenylpropanoate.

Molecular Properties

Compound Name(2S)-2-[4-[2-[1,3-benzoxazol-2-yl(heptyl)amino]ethyl]phenoxy]-3-phenylpropanoate
PubChem CID91928423
Molecular FormulaC31H35N2O4-
Molecular Weight499.63 g/mol
Exact Mass499.26
IUPAC Name(2S)-2-[4-[2-[1,3-benzoxazol-2-yl(heptyl)amino]ethyl]phenoxy]-3-phenylpropanoate
SMILESCCCCCCCN(CCc1ccc(O[C@@H](Cc2ccccc2)C(=O)[O-])cc1)c1nc2ccccc2o1
InChIInChI=1S/C31H36N2O4/c1-2-3-4-5-11-21-33(31-32-27-14-9-10-15-28(27)37-31)22-20-24-16-18-26(19-17-24)36-29(30(34)35)23-25-12-7-6-8-13-25/h6-10,12-19,29H,2-5,11,20-23H2,1H3,(H,34,35)/p-1/t29-/m0/s1
InChIKeyCSFPOCDMBLMFTM-LJAQVGFWSA-M
XLogP5.59
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.63
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-[4-[2-[1,3-benzoxazol-2-yl(heptyl)amino]ethyl]phenoxy]-3-phenylpropanoate 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

methyl 2-[4-[2-[1,3-benzoxazol-2-yl(heptyl)amino]ethyl]phenoxy]-2-methylpropanoate
CID 56945266
2-[3-[3-[1,3-benzoxazol-2-yl(heptyl)amino]propyl]phenoxy]-2-methylpropanoic acid
CID 18766460
2-[5-[1,3-benzoxazol-2-yl(heptyl)amino]pentylsulfanyl]benzoic acid
CID 143267998
3-[4-[1,3-benzoxazol-2-yl(pentyl)amino]butoxy]benzoic acid
CID 58678518
(2R)-2-[3-[[1,3-benzoxazol-2-yl-[3-(4-methoxyphenoxy)propyl]amino]methyl]phenoxy]butanoic acid
CID 11526038
4-[[1,3-benzoxazol-2-yl-[2-(4-methoxyphenyl)ethyl]amino]methyl]benzoic acid
CID 164613167
2-[3-[[1,3-benzoxazol-2-yl(3-phenylpropyl)amino]methyl]phenoxy]propanoic acid
CID 11743418
2-[5-[3-[1,3-benzoxazol-2-yl(butyl)amino]propoxy]-1H-indol-3-yl]acetic acid
CID 58964756
3-(4-butylphenyl)-2-naphthalen-2-yloxypropanoic acid
CID 133241307
3-[4-[1,3-benzoxazol-2-yl(ethyl)amino]butoxy]benzoic acid
CID 58678534
3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-(2-(18F)fluoroethoxy)propanoic acid
CID 12964619
sodium (2R)-2-[4-[5-methyl-1-[2-(4-pentylphenyl)ethyl]pyrrol-2-yl]phenoxy]-3-phenylpropanoate
CID 86759771

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[2-[1,3-benzoxazol-2-yl(heptyl)amino]ethyl]phenoxy]-3-phenylpropanoate?
The IUPAC name of (2S)-2-[4-[2-[1,3-benzoxazol-2-yl(heptyl)amino]ethyl]phenoxy]-3-phenylpropanoate (CID 91928423) is (2S)-2-[4-[2-[1,3-benzoxazol-2-yl(heptyl)amino]ethyl]phenoxy]-3-phenylpropanoate.
What is the SMILES notation for (2S)-2-[4-[2-[1,3-benzoxazol-2-yl(heptyl)amino]ethyl]phenoxy]-3-phenylpropanoate?
The canonical SMILES for (2S)-2-[4-[2-[1,3-benzoxazol-2-yl(heptyl)amino]ethyl]phenoxy]-3-phenylpropanoate is CCCCCCCN(CCc1ccc(O[C@@H](Cc2ccccc2)C(=O)[O-])cc1)c1nc2ccccc2o1.
What is the InChIKey of (2S)-2-[4-[2-[1,3-benzoxazol-2-yl(heptyl)amino]ethyl]phenoxy]-3-phenylpropanoate?
The InChIKey is CSFPOCDMBLMFTM-LJAQVGFWSA-M. The full InChI is InChI=1S/C31H36N2O4/c1-2-3-4-5-11-21-33(31-32-27-14-9-10-15-28(27)37-31)22-20-24-16-18-26(19-17-24)36-29(30(34)35)23-25-12-7-6-8-13-25/h6-10,12-19,29H,2-5,11,20-23H2,1H3,(H,34,35)/p-1/t29-/m0/s1.
What are the key properties of (2S)-2-[4-[2-[1,3-benzoxazol-2-yl(heptyl)amino]ethyl]phenoxy]-3-phenylpropanoate?
(2S)-2-[4-[2-[1,3-benzoxazol-2-yl(heptyl)amino]ethyl]phenoxy]-3-phenylpropanoate has a molecular weight of 499.63 g/mol, XLogP of 5.59, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[2-[1,3-benzoxazol-2-yl(heptyl)amino]ethyl]phenoxy]-3-phenylpropanoate is sourced from PubChem (CID 91928423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).