(3R)-3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]butanoic acid

C27H29N3O5 — CID 23647524

IUPAC(3R)-3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]butanoic acid
SMILESCOc1cc(CC(=O)Nc2ccc([C@H](C)CC(=O)O)cc2)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C27H29N3O5/c1-17-6-4-5-7-22(17)29-27(34)30-23-13-8-19(15-24(23)35-3)16-25(31)28-21-11-9-20(10-12-21)18(2)14-26(32)33/h4-13,15,18H,14,16H2,1-3H3,(H,28,31)(H,32,33)(H2,29,30,34)/t18-/m1/s1
InChIKeyVOCBDNRGLAJDJJ-GOSISDBHSA-N
MW475.55 g/mol
LogP5.41
Rot. Bonds9

About (3R)-3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]butanoic acid

(3R)-3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]butanoic acid (PubChem CID 23647524) has the molecular formula C27H29N3O5 and a molecular weight of 475.55 g/mol. Its IUPAC name is (3R)-3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]butanoic acid.

Molecular Properties

Compound Name(3R)-3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]butanoic acid
PubChem CID23647524
Molecular FormulaC27H29N3O5
Molecular Weight475.55 g/mol
Exact Mass475.21
IUPAC Name(3R)-3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]butanoic acid
SMILESCOc1cc(CC(=O)Nc2ccc([C@H](C)CC(=O)O)cc2)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C27H29N3O5/c1-17-6-4-5-7-22(17)29-27(34)30-23-13-8-19(15-24(23)35-3)16-25(31)28-21-11-9-20(10-12-21)18(2)14-26(32)33/h4-13,15,18H,14,16H2,1-3H3,(H,28,31)(H,32,33)(H2,29,30,34)/t18-/m1/s1
InChIKeyVOCBDNRGLAJDJJ-GOSISDBHSA-N
XLogP5.41
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.55
LogP ≤ 55.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (3R)-3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]butanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]butanoic acid?
The IUPAC name of (3R)-3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]butanoic acid (CID 23647524) is (3R)-3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]butanoic acid.
What is the SMILES notation for (3R)-3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]butanoic acid?
The canonical SMILES for (3R)-3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]butanoic acid is COc1cc(CC(=O)Nc2ccc([C@H](C)CC(=O)O)cc2)ccc1NC(=O)Nc1ccccc1C.
What is the InChIKey of (3R)-3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]butanoic acid?
The InChIKey is VOCBDNRGLAJDJJ-GOSISDBHSA-N. The full InChI is InChI=1S/C27H29N3O5/c1-17-6-4-5-7-22(17)29-27(34)30-23-13-8-19(15-24(23)35-3)16-25(31)28-21-11-9-20(10-12-21)18(2)14-26(32)33/h4-13,15,18H,14,16H2,1-3H3,(H,28,31)(H,32,33)(H2,29,30,34)/t18-/m1/s1.
What are the key properties of (3R)-3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]butanoic acid?
(3R)-3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]butanoic acid has a molecular weight of 475.55 g/mol, XLogP of 5.41, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]butanoic acid is sourced from PubChem (CID 23647524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).