3-[benzyl-[2-(2-carboxyoxy-7-phenylmethoxy-1H-indol-4-yl)-2-oxoethyl]amino]butanoic acid

C29H28N2O7 — CID 70475643

IUPAC3-[benzyl-[2-(2-carboxyoxy-7-phenylmethoxy-1H-indol-4-yl)-2-oxoethyl]amino]butanoic acid
SMILESCC(CC(=O)O)N(CC(=O)c1ccc(OCc2ccccc2)c2[nH]c(OC(=O)O)cc12)Cc1ccccc1
InChIInChI=1S/C29H28N2O7/c1-19(14-27(33)34)31(16-20-8-4-2-5-9-20)17-24(32)22-12-13-25(37-18-21-10-6-3-7-11-21)28-23(22)15-26(30-28)38-29(35)36/h2-13,15,19,30H,14,16-18H2,1H3,(H,33,34)(H,35,36)
InChIKeyPAWJZAJPNHSGET-UHFFFAOYSA-N
MW516.55 g/mol
LogP5.35
Rot. Bonds12

About 3-[benzyl-[2-(2-carboxyoxy-7-phenylmethoxy-1H-indol-4-yl)-2-oxoethyl]amino]butanoic acid

3-[benzyl-[2-(2-carboxyoxy-7-phenylmethoxy-1H-indol-4-yl)-2-oxoethyl]amino]butanoic acid (PubChem CID 70475643) has the molecular formula C29H28N2O7 and a molecular weight of 516.55 g/mol. Its IUPAC name is 3-[benzyl-[2-(2-carboxyoxy-7-phenylmethoxy-1H-indol-4-yl)-2-oxoethyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[benzyl-[2-(2-carboxyoxy-7-phenylmethoxy-1H-indol-4-yl)-2-oxoethyl]amino]butanoic acid
PubChem CID70475643
Molecular FormulaC29H28N2O7
Molecular Weight516.55 g/mol
Exact Mass516.19
IUPAC Name3-[benzyl-[2-(2-carboxyoxy-7-phenylmethoxy-1H-indol-4-yl)-2-oxoethyl]amino]butanoic acid
SMILESCC(CC(=O)O)N(CC(=O)c1ccc(OCc2ccccc2)c2[nH]c(OC(=O)O)cc12)Cc1ccccc1
InChIInChI=1S/C29H28N2O7/c1-19(14-27(33)34)31(16-20-8-4-2-5-9-20)17-24(32)22-12-13-25(37-18-21-10-6-3-7-11-21)28-23(22)15-26(30-28)38-29(35)36/h2-13,15,19,30H,14,16-18H2,1H3,(H,33,34)(H,35,36)
InChIKeyPAWJZAJPNHSGET-UHFFFAOYSA-N
XLogP5.35
TPSA129.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.55
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[benzyl-(2-methoxy-2-oxoethyl)amino]butanoic acid
CID 70081456
ethyl 4-chloro-7-phenylmethoxy-1H-indole-2-carboxylate
CID 21194186
1-(4-ethyl-2-phenylmethoxyphenyl)ethanone
CID 122531292
ethyl 3-[benzyl-(2-methoxy-2-oxoethyl)amino]butanoate
CID 18379207
3-[3,4-bis(phenylmethoxy)phenyl]-2-(dibenzylamino)propanoic acid
CID 146659614
[2,4-bis(phenylmethoxy)phenyl] acetate
CID 57281184
3-amino-3-(3-ethoxy-4-phenylmethoxyphenyl)propanoic acid
CID 16642004
3-[benzyl(ethyl)amino]-4-oxobutanoic acid
CID 142656024
3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxypropanoic acid
CID 142645838
(3R)-3-amino-3-(3-bromo-4-phenylmethoxyphenyl)propanoic acid
CID 7022682
1-[5-ethyl-2,4-bis(phenylmethoxy)phenyl]butane-1,3-dione
CID 90811092
3-[benzyl(octyl)amino]-4-methylpentanoic acid
CID 23067239

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl-[2-(2-carboxyoxy-7-phenylmethoxy-1H-indol-4-yl)-2-oxoethyl]amino]butanoic acid?
The IUPAC name of 3-[benzyl-[2-(2-carboxyoxy-7-phenylmethoxy-1H-indol-4-yl)-2-oxoethyl]amino]butanoic acid (CID 70475643) is 3-[benzyl-[2-(2-carboxyoxy-7-phenylmethoxy-1H-indol-4-yl)-2-oxoethyl]amino]butanoic acid.
What is the SMILES notation for 3-[benzyl-[2-(2-carboxyoxy-7-phenylmethoxy-1H-indol-4-yl)-2-oxoethyl]amino]butanoic acid?
The canonical SMILES for 3-[benzyl-[2-(2-carboxyoxy-7-phenylmethoxy-1H-indol-4-yl)-2-oxoethyl]amino]butanoic acid is CC(CC(=O)O)N(CC(=O)c1ccc(OCc2ccccc2)c2[nH]c(OC(=O)O)cc12)Cc1ccccc1.
What is the InChIKey of 3-[benzyl-[2-(2-carboxyoxy-7-phenylmethoxy-1H-indol-4-yl)-2-oxoethyl]amino]butanoic acid?
The InChIKey is PAWJZAJPNHSGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O7/c1-19(14-27(33)34)31(16-20-8-4-2-5-9-20)17-24(32)22-12-13-25(37-18-21-10-6-3-7-11-21)28-23(22)15-26(30-28)38-29(35)36/h2-13,15,19,30H,14,16-18H2,1H3,(H,33,34)(H,35,36).
What are the key properties of 3-[benzyl-[2-(2-carboxyoxy-7-phenylmethoxy-1H-indol-4-yl)-2-oxoethyl]amino]butanoic acid?
3-[benzyl-[2-(2-carboxyoxy-7-phenylmethoxy-1H-indol-4-yl)-2-oxoethyl]amino]butanoic acid has a molecular weight of 516.55 g/mol, XLogP of 5.35, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl-[2-(2-carboxyoxy-7-phenylmethoxy-1H-indol-4-yl)-2-oxoethyl]amino]butanoic acid is sourced from PubChem (CID 70475643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).