5-phenyl-4-[[(2R,4R)-2-pyridin-2-yloxan-4-yl]carbamoylamino]pentanoic acid

C22H27N3O4 — CID 122016696

IUPAC5-phenyl-4-[[(2R,4R)-2-pyridin-2-yloxan-4-yl]carbamoylamino]pentanoic acid
SMILESO=C(O)CCC(Cc1ccccc1)NC(=O)N[C@@H]1CCO[C@@H](c2ccccn2)C1
InChIInChI=1S/C22H27N3O4/c26-21(27)10-9-17(14-16-6-2-1-3-7-16)24-22(28)25-18-11-13-29-20(15-18)19-8-4-5-12-23-19/h1-8,12,17-18,20H,9-11,13-15H2,(H,26,27)(H2,24,25,28)/t17?,18-,20-/m1/s1
InChIKeyMTLCZTBWUPLHCW-PGDXBAMXSA-N
MW397.48 g/mol
LogP3.08
Rot. Bonds8

About 5-phenyl-4-[[(2R,4R)-2-pyridin-2-yloxan-4-yl]carbamoylamino]pentanoic acid

5-phenyl-4-[[(2R,4R)-2-pyridin-2-yloxan-4-yl]carbamoylamino]pentanoic acid (PubChem CID 122016696) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is 5-phenyl-4-[[(2R,4R)-2-pyridin-2-yloxan-4-yl]carbamoylamino]pentanoic acid.

Molecular Properties

Compound Name5-phenyl-4-[[(2R,4R)-2-pyridin-2-yloxan-4-yl]carbamoylamino]pentanoic acid
PubChem CID122016696
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name5-phenyl-4-[[(2R,4R)-2-pyridin-2-yloxan-4-yl]carbamoylamino]pentanoic acid
SMILESO=C(O)CCC(Cc1ccccc1)NC(=O)N[C@@H]1CCO[C@@H](c2ccccn2)C1
InChIInChI=1S/C22H27N3O4/c26-21(27)10-9-17(14-16-6-2-1-3-7-16)24-22(28)25-18-11-13-29-20(15-18)19-8-4-5-12-23-19/h1-8,12,17-18,20H,9-11,13-15H2,(H,26,27)(H2,24,25,28)/t17?,18-,20-/m1/s1
InChIKeyMTLCZTBWUPLHCW-PGDXBAMXSA-N
XLogP3.08
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,3-dihydro-1H-inden-2-ylcarbamoylamino)-5-phenylpentanoic acid
CID 122010016
4-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ylcarbamoylamino)-5-phenylpentanoic acid
CID 122006783
4-[[4-(methylsulfanylmethyl)cyclohexyl]carbamoylamino]-5-phenylpentanoic acid
CID 122016121
5-phenyl-4-[(1-propanoylpyrrolidin-3-yl)carbamoylamino]pentanoic acid
CID 122006817
4-[(4-methylthiolan-3-yl)carbamoylamino]-5-phenylpentanoic acid
CID 122014034
5-phenyl-4-[(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)carbamoylamino]pentanoic acid
CID 122009464
4-(1,3-dihydroxypropan-2-ylcarbamoylamino)-5-phenylpentanoic acid
CID 122028316
5-phenyl-4-[(2-phenylmorpholine-4-carbonyl)amino]pentanoic acid
CID 122027308
4-(cyclooctylamino)-5-phenylpentanoic acid
CID 122046085
4-[[2-(oxolan-2-yl)acetyl]amino]-5-phenylpentanoic acid
CID 120547201
4-[(2-cyanocyclopentyl)carbamoylamino]-5-phenylpentanoic acid
CID 122010045
4-[(2,3-dimethyloxolan-3-yl)carbamoylamino]-5-phenylpentanoic acid
CID 122028162

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-4-[[(2R,4R)-2-pyridin-2-yloxan-4-yl]carbamoylamino]pentanoic acid?
The IUPAC name of 5-phenyl-4-[[(2R,4R)-2-pyridin-2-yloxan-4-yl]carbamoylamino]pentanoic acid (CID 122016696) is 5-phenyl-4-[[(2R,4R)-2-pyridin-2-yloxan-4-yl]carbamoylamino]pentanoic acid.
What is the SMILES notation for 5-phenyl-4-[[(2R,4R)-2-pyridin-2-yloxan-4-yl]carbamoylamino]pentanoic acid?
The canonical SMILES for 5-phenyl-4-[[(2R,4R)-2-pyridin-2-yloxan-4-yl]carbamoylamino]pentanoic acid is O=C(O)CCC(Cc1ccccc1)NC(=O)N[C@@H]1CCO[C@@H](c2ccccn2)C1.
What is the InChIKey of 5-phenyl-4-[[(2R,4R)-2-pyridin-2-yloxan-4-yl]carbamoylamino]pentanoic acid?
The InChIKey is MTLCZTBWUPLHCW-PGDXBAMXSA-N. The full InChI is InChI=1S/C22H27N3O4/c26-21(27)10-9-17(14-16-6-2-1-3-7-16)24-22(28)25-18-11-13-29-20(15-18)19-8-4-5-12-23-19/h1-8,12,17-18,20H,9-11,13-15H2,(H,26,27)(H2,24,25,28)/t17?,18-,20-/m1/s1.
What are the key properties of 5-phenyl-4-[[(2R,4R)-2-pyridin-2-yloxan-4-yl]carbamoylamino]pentanoic acid?
5-phenyl-4-[[(2R,4R)-2-pyridin-2-yloxan-4-yl]carbamoylamino]pentanoic acid has a molecular weight of 397.48 g/mol, XLogP of 3.08, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-4-[[(2R,4R)-2-pyridin-2-yloxan-4-yl]carbamoylamino]pentanoic acid is sourced from PubChem (CID 122016696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).