4-[[methyl-[2-(oxan-4-yl)ethyl]carbamoyl]amino]-5-phenylpentanoic acid

C20H30N2O4 — CID 122027689

IUPAC4-[[methyl-[2-(oxan-4-yl)ethyl]carbamoyl]amino]-5-phenylpentanoic acid
SMILESCN(CCC1CCOCC1)C(=O)NC(CCC(=O)O)Cc1ccccc1
InChIInChI=1S/C20H30N2O4/c1-22(12-9-16-10-13-26-14-11-16)20(25)21-18(7-8-19(23)24)15-17-5-3-2-4-6-17/h2-6,16,18H,7-15H2,1H3,(H,21,25)(H,23,24)
InChIKeyFTPMPSCQUPASKK-UHFFFAOYSA-N
MW362.47 g/mol
LogP2.92
Rot. Bonds9

About 4-[[methyl-[2-(oxan-4-yl)ethyl]carbamoyl]amino]-5-phenylpentanoic acid

4-[[methyl-[2-(oxan-4-yl)ethyl]carbamoyl]amino]-5-phenylpentanoic acid (PubChem CID 122027689) has the molecular formula C20H30N2O4 and a molecular weight of 362.47 g/mol. Its IUPAC name is 4-[[methyl-[2-(oxan-4-yl)ethyl]carbamoyl]amino]-5-phenylpentanoic acid.

Molecular Properties

Compound Name4-[[methyl-[2-(oxan-4-yl)ethyl]carbamoyl]amino]-5-phenylpentanoic acid
PubChem CID122027689
Molecular FormulaC20H30N2O4
Molecular Weight362.47 g/mol
Exact Mass362.22
IUPAC Name4-[[methyl-[2-(oxan-4-yl)ethyl]carbamoyl]amino]-5-phenylpentanoic acid
SMILESCN(CCC1CCOCC1)C(=O)NC(CCC(=O)O)Cc1ccccc1
InChIInChI=1S/C20H30N2O4/c1-22(12-9-16-10-13-26-14-11-16)20(25)21-18(7-8-19(23)24)15-17-5-3-2-4-6-17/h2-6,16,18H,7-15H2,1H3,(H,21,25)(H,23,24)
InChIKeyFTPMPSCQUPASKK-UHFFFAOYSA-N
XLogP2.92
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[cyclobutylmethyl(methyl)carbamoyl]amino]-5-phenylpentanoic acid
CID 122028421
4-[[[(2R)-2-hydroxypropyl]-methylcarbamoyl]amino]-5-phenylpentanoic acid
CID 122027582
4-[[methyl(pent-4-enyl)carbamoyl]amino]-5-phenylpentanoic acid
CID 122028340
2-amino-N-methyl-N-[2-(oxan-4-yl)ethyl]-3-phenylpropanamide;hydrochloride
CID 119331843
4-[[methyl(3-methylbutan-2-yl)carbamoyl]amino]-5-phenylpentanoic acid
CID 122027271
4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)carbamoyl]amino]-5-phenylpentanoic acid
CID 122027220
4-[[[(1R,2R)-2-hydroxycyclohexyl]-methylcarbamoyl]amino]-5-phenylpentanoic acid
CID 122028067
4-[[furan-2-ylmethyl(methyl)carbamoyl]amino]-5-phenylpentanoic acid
CID 122027340
4-[[[3-(dimethylamino)phenyl]methyl-methylcarbamoyl]amino]-5-phenylpentanoic acid
CID 122027640
4-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-5-phenylpentanoic acid
CID 122027344
3-[(1-cyclopropyl-2-phenylethyl)carbamoyl-methylamino]propanoic acid
CID 122002942
4-[[(4-cyanophenyl)methyl-methylcarbamoyl]amino]-5-phenylpentanoic acid
CID 122027296

Frequently Asked Questions

What is the IUPAC name of 4-[[methyl-[2-(oxan-4-yl)ethyl]carbamoyl]amino]-5-phenylpentanoic acid?
The IUPAC name of 4-[[methyl-[2-(oxan-4-yl)ethyl]carbamoyl]amino]-5-phenylpentanoic acid (CID 122027689) is 4-[[methyl-[2-(oxan-4-yl)ethyl]carbamoyl]amino]-5-phenylpentanoic acid.
What is the SMILES notation for 4-[[methyl-[2-(oxan-4-yl)ethyl]carbamoyl]amino]-5-phenylpentanoic acid?
The canonical SMILES for 4-[[methyl-[2-(oxan-4-yl)ethyl]carbamoyl]amino]-5-phenylpentanoic acid is CN(CCC1CCOCC1)C(=O)NC(CCC(=O)O)Cc1ccccc1.
What is the InChIKey of 4-[[methyl-[2-(oxan-4-yl)ethyl]carbamoyl]amino]-5-phenylpentanoic acid?
The InChIKey is FTPMPSCQUPASKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O4/c1-22(12-9-16-10-13-26-14-11-16)20(25)21-18(7-8-19(23)24)15-17-5-3-2-4-6-17/h2-6,16,18H,7-15H2,1H3,(H,21,25)(H,23,24).
What are the key properties of 4-[[methyl-[2-(oxan-4-yl)ethyl]carbamoyl]amino]-5-phenylpentanoic acid?
4-[[methyl-[2-(oxan-4-yl)ethyl]carbamoyl]amino]-5-phenylpentanoic acid has a molecular weight of 362.47 g/mol, XLogP of 2.92, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl-[2-(oxan-4-yl)ethyl]carbamoyl]amino]-5-phenylpentanoic acid is sourced from PubChem (CID 122027689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).