4-[[methyl-[(2R,3S)-2-pyridin-3-yloxolan-3-yl]carbamoyl]amino]-5-phenylpentanoic acid

C22H27N3O4 — CID 122027852

IUPAC4-[[methyl-[(2R,3S)-2-pyridin-3-yloxolan-3-yl]carbamoyl]amino]-5-phenylpentanoic acid
SMILESCN(C(=O)NC(CCC(=O)O)Cc1ccccc1)[C@H]1CCO[C@@H]1c1cccnc1
InChIInChI=1S/C22H27N3O4/c1-25(19-11-13-29-21(19)17-8-5-12-23-15-17)22(28)24-18(9-10-20(26)27)14-16-6-3-2-4-7-16/h2-8,12,15,18-19,21H,9-11,13-14H2,1H3,(H,24,28)(H,26,27)/t18?,19-,21+/m0/s1
InChIKeyQRKWJRDRSIIRMX-IZOREMLJSA-N
MW397.48 g/mol
LogP3.03
Rot. Bonds8

About 4-[[methyl-[(2R,3S)-2-pyridin-3-yloxolan-3-yl]carbamoyl]amino]-5-phenylpentanoic acid

4-[[methyl-[(2R,3S)-2-pyridin-3-yloxolan-3-yl]carbamoyl]amino]-5-phenylpentanoic acid (PubChem CID 122027852) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is 4-[[methyl-[(2R,3S)-2-pyridin-3-yloxolan-3-yl]carbamoyl]amino]-5-phenylpentanoic acid.

Molecular Properties

Compound Name4-[[methyl-[(2R,3S)-2-pyridin-3-yloxolan-3-yl]carbamoyl]amino]-5-phenylpentanoic acid
PubChem CID122027852
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name4-[[methyl-[(2R,3S)-2-pyridin-3-yloxolan-3-yl]carbamoyl]amino]-5-phenylpentanoic acid
SMILESCN(C(=O)NC(CCC(=O)O)Cc1ccccc1)[C@H]1CCO[C@@H]1c1cccnc1
InChIInChI=1S/C22H27N3O4/c1-25(19-11-13-29-21(19)17-8-5-12-23-15-17)22(28)24-18(9-10-20(26)27)14-16-6-3-2-4-7-16/h2-8,12,15,18-19,21H,9-11,13-14H2,1H3,(H,24,28)(H,26,27)/t18?,19-,21+/m0/s1
InChIKeyQRKWJRDRSIIRMX-IZOREMLJSA-N
XLogP3.03
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[methyl-[(2R,3S)-2-pyridin-3-yloxolan-3-yl]carbamoyl]amino]-5-phenylpentanoic acid with MolForge

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Related Compounds

4-[[[(1R,2R)-2-hydroxycyclohexyl]-methylcarbamoyl]amino]-5-phenylpentanoic acid
CID 122028067
4-[(4-methyl-2-pyridin-3-ylpyrrolidine-1-carbonyl)amino]-5-phenylpentanoic acid
CID 122028137
4-[[cyclobutylmethyl(methyl)carbamoyl]amino]-5-phenylpentanoic acid
CID 122028421
4-[[methyl-[2-(oxan-4-yl)ethyl]carbamoyl]amino]-5-phenylpentanoic acid
CID 122027689
4-[[methyl(3-methylbutan-2-yl)carbamoyl]amino]-5-phenylpentanoic acid
CID 122027271
4-[[[(2R)-2-hydroxypropyl]-methylcarbamoyl]amino]-5-phenylpentanoic acid
CID 122027582
4-[[ethyl(pyridin-4-ylmethyl)carbamoyl]amino]-5-phenylpentanoic acid
CID 122027367
4-[[1-(hydroxymethyl)-2-phenylcyclopropyl]methylcarbamoylamino]-5-phenylpentanoic acid
CID 122027603
4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)-5-phenylpentanoic acid
CID 122027700
4-[[(3-methoxyspiro[3.3]heptan-1-yl)-methylcarbamoyl]amino]-5-phenylpentanoic acid
CID 122027453
5-phenyl-4-[[(2R,4R)-2-pyridin-2-yloxan-4-yl]carbamoylamino]pentanoic acid
CID 122016696
5-phenyl-4-[(2-phenylmorpholine-4-carbonyl)amino]pentanoic acid
CID 122027308

Frequently Asked Questions

What is the IUPAC name of 4-[[methyl-[(2R,3S)-2-pyridin-3-yloxolan-3-yl]carbamoyl]amino]-5-phenylpentanoic acid?
The IUPAC name of 4-[[methyl-[(2R,3S)-2-pyridin-3-yloxolan-3-yl]carbamoyl]amino]-5-phenylpentanoic acid (CID 122027852) is 4-[[methyl-[(2R,3S)-2-pyridin-3-yloxolan-3-yl]carbamoyl]amino]-5-phenylpentanoic acid.
What is the SMILES notation for 4-[[methyl-[(2R,3S)-2-pyridin-3-yloxolan-3-yl]carbamoyl]amino]-5-phenylpentanoic acid?
The canonical SMILES for 4-[[methyl-[(2R,3S)-2-pyridin-3-yloxolan-3-yl]carbamoyl]amino]-5-phenylpentanoic acid is CN(C(=O)NC(CCC(=O)O)Cc1ccccc1)[C@H]1CCO[C@@H]1c1cccnc1.
What is the InChIKey of 4-[[methyl-[(2R,3S)-2-pyridin-3-yloxolan-3-yl]carbamoyl]amino]-5-phenylpentanoic acid?
The InChIKey is QRKWJRDRSIIRMX-IZOREMLJSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-25(19-11-13-29-21(19)17-8-5-12-23-15-17)22(28)24-18(9-10-20(26)27)14-16-6-3-2-4-7-16/h2-8,12,15,18-19,21H,9-11,13-14H2,1H3,(H,24,28)(H,26,27)/t18?,19-,21+/m0/s1.
What are the key properties of 4-[[methyl-[(2R,3S)-2-pyridin-3-yloxolan-3-yl]carbamoyl]amino]-5-phenylpentanoic acid?
4-[[methyl-[(2R,3S)-2-pyridin-3-yloxolan-3-yl]carbamoyl]amino]-5-phenylpentanoic acid has a molecular weight of 397.48 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl-[(2R,3S)-2-pyridin-3-yloxolan-3-yl]carbamoyl]amino]-5-phenylpentanoic acid is sourced from PubChem (CID 122027852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).