3-[4-[2-methoxyethyl(oxan-4-yl)amino]-3-[(2-methylphenyl)carbamoylamino]phenyl]pentanoic acid

C27H37N3O5 — CID 122588133

IUPAC3-[4-[2-methoxyethyl(oxan-4-yl)amino]-3-[(2-methylphenyl)carbamoylamino]phenyl]pentanoic acid
SMILESCCC(CC(=O)O)c1ccc(N(CCOC)C2CCOCC2)c(NC(=O)Nc2ccccc2C)c1
InChIInChI=1S/C27H37N3O5/c1-4-20(18-26(31)32)21-9-10-25(30(13-16-34-3)22-11-14-35-15-12-22)24(17-21)29-27(33)28-23-8-6-5-7-19(23)2/h5-10,17,20,22H,4,11-16,18H2,1-3H3,(H,31,32)(H2,28,29,33)
InChIKeyCIZYLGIYKLEJLX-UHFFFAOYSA-N
MW483.61 g/mol
LogP5.24
Rot. Bonds11

About 3-[4-[2-methoxyethyl(oxan-4-yl)amino]-3-[(2-methylphenyl)carbamoylamino]phenyl]pentanoic acid

3-[4-[2-methoxyethyl(oxan-4-yl)amino]-3-[(2-methylphenyl)carbamoylamino]phenyl]pentanoic acid (PubChem CID 122588133) has the molecular formula C27H37N3O5 and a molecular weight of 483.61 g/mol. Its IUPAC name is 3-[4-[2-methoxyethyl(oxan-4-yl)amino]-3-[(2-methylphenyl)carbamoylamino]phenyl]pentanoic acid.

Molecular Properties

Compound Name3-[4-[2-methoxyethyl(oxan-4-yl)amino]-3-[(2-methylphenyl)carbamoylamino]phenyl]pentanoic acid
PubChem CID122588133
Molecular FormulaC27H37N3O5
Molecular Weight483.61 g/mol
Exact Mass483.27
IUPAC Name3-[4-[2-methoxyethyl(oxan-4-yl)amino]-3-[(2-methylphenyl)carbamoylamino]phenyl]pentanoic acid
SMILESCCC(CC(=O)O)c1ccc(N(CCOC)C2CCOCC2)c(NC(=O)Nc2ccccc2C)c1
InChIInChI=1S/C27H37N3O5/c1-4-20(18-26(31)32)21-9-10-25(30(13-16-34-3)22-11-14-35-15-12-22)24(17-21)29-27(33)28-23-8-6-5-7-19(23)2/h5-10,17,20,22H,4,11-16,18H2,1-3H3,(H,31,32)(H2,28,29,33)
InChIKeyCIZYLGIYKLEJLX-UHFFFAOYSA-N
XLogP5.24
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.61
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-methoxyethyl(oxan-4-yl)amino]-3-[(2-methylphenyl)carbamoylamino]phenyl]pentanoic acid?
The IUPAC name of 3-[4-[2-methoxyethyl(oxan-4-yl)amino]-3-[(2-methylphenyl)carbamoylamino]phenyl]pentanoic acid (CID 122588133) is 3-[4-[2-methoxyethyl(oxan-4-yl)amino]-3-[(2-methylphenyl)carbamoylamino]phenyl]pentanoic acid.
What is the SMILES notation for 3-[4-[2-methoxyethyl(oxan-4-yl)amino]-3-[(2-methylphenyl)carbamoylamino]phenyl]pentanoic acid?
The canonical SMILES for 3-[4-[2-methoxyethyl(oxan-4-yl)amino]-3-[(2-methylphenyl)carbamoylamino]phenyl]pentanoic acid is CCC(CC(=O)O)c1ccc(N(CCOC)C2CCOCC2)c(NC(=O)Nc2ccccc2C)c1.
What is the InChIKey of 3-[4-[2-methoxyethyl(oxan-4-yl)amino]-3-[(2-methylphenyl)carbamoylamino]phenyl]pentanoic acid?
The InChIKey is CIZYLGIYKLEJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O5/c1-4-20(18-26(31)32)21-9-10-25(30(13-16-34-3)22-11-14-35-15-12-22)24(17-21)29-27(33)28-23-8-6-5-7-19(23)2/h5-10,17,20,22H,4,11-16,18H2,1-3H3,(H,31,32)(H2,28,29,33).
What are the key properties of 3-[4-[2-methoxyethyl(oxan-4-yl)amino]-3-[(2-methylphenyl)carbamoylamino]phenyl]pentanoic acid?
3-[4-[2-methoxyethyl(oxan-4-yl)amino]-3-[(2-methylphenyl)carbamoylamino]phenyl]pentanoic acid has a molecular weight of 483.61 g/mol, XLogP of 5.24, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-methoxyethyl(oxan-4-yl)amino]-3-[(2-methylphenyl)carbamoylamino]phenyl]pentanoic acid is sourced from PubChem (CID 122588133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).