4-[[[3-(dimethylamino)phenyl]methyl-methylcarbamoyl]amino]-5-phenylpentanoic acid

C22H29N3O3 — CID 122027640

IUPAC4-[[[3-(dimethylamino)phenyl]methyl-methylcarbamoyl]amino]-5-phenylpentanoic acid
SMILESCN(Cc1cccc(N(C)C)c1)C(=O)NC(CCC(=O)O)Cc1ccccc1
InChIInChI=1S/C22H29N3O3/c1-24(2)20-11-7-10-18(15-20)16-25(3)22(28)23-19(12-13-21(26)27)14-17-8-5-4-6-9-17/h4-11,15,19H,12-14,16H2,1-3H3,(H,23,28)(H,26,27)
InChIKeyQGRGFIQFMVXLDH-UHFFFAOYSA-N
MW383.49 g/mol
LogP3.37
Rot. Bonds9

About 4-[[[3-(dimethylamino)phenyl]methyl-methylcarbamoyl]amino]-5-phenylpentanoic acid

4-[[[3-(dimethylamino)phenyl]methyl-methylcarbamoyl]amino]-5-phenylpentanoic acid (PubChem CID 122027640) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is 4-[[[3-(dimethylamino)phenyl]methyl-methylcarbamoyl]amino]-5-phenylpentanoic acid.

Molecular Properties

Compound Name4-[[[3-(dimethylamino)phenyl]methyl-methylcarbamoyl]amino]-5-phenylpentanoic acid
PubChem CID122027640
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name4-[[[3-(dimethylamino)phenyl]methyl-methylcarbamoyl]amino]-5-phenylpentanoic acid
SMILESCN(Cc1cccc(N(C)C)c1)C(=O)NC(CCC(=O)O)Cc1ccccc1
InChIInChI=1S/C22H29N3O3/c1-24(2)20-11-7-10-18(15-20)16-25(3)22(28)23-19(12-13-21(26)27)14-17-8-5-4-6-9-17/h4-11,15,19H,12-14,16H2,1-3H3,(H,23,28)(H,26,27)
InChIKeyQGRGFIQFMVXLDH-UHFFFAOYSA-N
XLogP3.37
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-5-phenylpentanoic acid
CID 122027344
4-[[(4-cyanophenyl)methyl-methylcarbamoyl]amino]-5-phenylpentanoic acid
CID 122027296
4-[[[(2R)-2-hydroxypropyl]-methylcarbamoyl]amino]-5-phenylpentanoic acid
CID 122027582
4-[[furan-2-ylmethyl(methyl)carbamoyl]amino]-5-phenylpentanoic acid
CID 122027340
4-[[3-(dimethylamino)phenyl]sulfonylamino]-5-phenylpentanoic acid
CID 120605787
4-[[methyl(pent-4-enyl)carbamoyl]amino]-5-phenylpentanoic acid
CID 122028340
4-[[cyclobutylmethyl(methyl)carbamoyl]amino]-5-phenylpentanoic acid
CID 122028421
4-[[methyl(3-methylbutan-2-yl)carbamoyl]amino]-5-phenylpentanoic acid
CID 122027271
5-phenyl-4-(propanoylamino)pentanoic acid
CID 120547072
4-[[(1-hydroxy-4,4-dimethylpentan-2-yl)-methylcarbamoyl]amino]-5-phenylpentanoic acid
CID 122027449
4-[[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl-methylcarbamoyl]amino]-5-phenylpentanoic acid
CID 122027954
4-[[methyl-[2-(oxan-4-yl)ethyl]carbamoyl]amino]-5-phenylpentanoic acid
CID 122027689

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-(dimethylamino)phenyl]methyl-methylcarbamoyl]amino]-5-phenylpentanoic acid?
The IUPAC name of 4-[[[3-(dimethylamino)phenyl]methyl-methylcarbamoyl]amino]-5-phenylpentanoic acid (CID 122027640) is 4-[[[3-(dimethylamino)phenyl]methyl-methylcarbamoyl]amino]-5-phenylpentanoic acid.
What is the SMILES notation for 4-[[[3-(dimethylamino)phenyl]methyl-methylcarbamoyl]amino]-5-phenylpentanoic acid?
The canonical SMILES for 4-[[[3-(dimethylamino)phenyl]methyl-methylcarbamoyl]amino]-5-phenylpentanoic acid is CN(Cc1cccc(N(C)C)c1)C(=O)NC(CCC(=O)O)Cc1ccccc1.
What is the InChIKey of 4-[[[3-(dimethylamino)phenyl]methyl-methylcarbamoyl]amino]-5-phenylpentanoic acid?
The InChIKey is QGRGFIQFMVXLDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-24(2)20-11-7-10-18(15-20)16-25(3)22(28)23-19(12-13-21(26)27)14-17-8-5-4-6-9-17/h4-11,15,19H,12-14,16H2,1-3H3,(H,23,28)(H,26,27).
What are the key properties of 4-[[[3-(dimethylamino)phenyl]methyl-methylcarbamoyl]amino]-5-phenylpentanoic acid?
4-[[[3-(dimethylamino)phenyl]methyl-methylcarbamoyl]amino]-5-phenylpentanoic acid has a molecular weight of 383.49 g/mol, XLogP of 3.37, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-(dimethylamino)phenyl]methyl-methylcarbamoyl]amino]-5-phenylpentanoic acid is sourced from PubChem (CID 122027640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).