4-[[(3-methoxyspiro[3.3]heptan-1-yl)-methylcarbamoyl]amino]-5-phenylpentanoic acid

C21H30N2O4 — CID 122027453

IUPAC4-[[(3-methoxyspiro[3.3]heptan-1-yl)-methylcarbamoyl]amino]-5-phenylpentanoic acid
SMILESCOC1CC(N(C)C(=O)NC(CCC(=O)O)Cc2ccccc2)C12CCC2
InChIInChI=1S/C21H30N2O4/c1-23(17-14-18(27-2)21(17)11-6-12-21)20(26)22-16(9-10-19(24)25)13-15-7-4-3-5-8-15/h3-5,7-8,16-18H,6,9-14H2,1-2H3,(H,22,26)(H,24,25)
InChIKeyOUNKIIZMDZPTBI-UHFFFAOYSA-N
MW374.48 g/mol
LogP3.06
Rot. Bonds8

About 4-[[(3-methoxyspiro[3.3]heptan-1-yl)-methylcarbamoyl]amino]-5-phenylpentanoic acid

4-[[(3-methoxyspiro[3.3]heptan-1-yl)-methylcarbamoyl]amino]-5-phenylpentanoic acid (PubChem CID 122027453) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is 4-[[(3-methoxyspiro[3.3]heptan-1-yl)-methylcarbamoyl]amino]-5-phenylpentanoic acid.

Molecular Properties

Compound Name4-[[(3-methoxyspiro[3.3]heptan-1-yl)-methylcarbamoyl]amino]-5-phenylpentanoic acid
PubChem CID122027453
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Name4-[[(3-methoxyspiro[3.3]heptan-1-yl)-methylcarbamoyl]amino]-5-phenylpentanoic acid
SMILESCOC1CC(N(C)C(=O)NC(CCC(=O)O)Cc2ccccc2)C12CCC2
InChIInChI=1S/C21H30N2O4/c1-23(17-14-18(27-2)21(17)11-6-12-21)20(26)22-16(9-10-19(24)25)13-15-7-4-3-5-8-15/h3-5,7-8,16-18H,6,9-14H2,1-2H3,(H,22,26)(H,24,25)
InChIKeyOUNKIIZMDZPTBI-UHFFFAOYSA-N
XLogP3.06
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[[(3-methoxyspiro[3.3]heptan-1-yl)-methylcarbamoyl]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-[(3-methoxy-2,2-dimethylcyclobutyl)carbamoylamino]-5-phenylpentanoic acid
CID 122005755
4-[[cyclobutylmethyl(methyl)carbamoyl]amino]-5-phenylpentanoic acid
CID 122028421
4-[(1-methylcyclobutyl)carbamoylamino]-5-phenylpentanoic acid
CID 122028258
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-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)carbamoyl]amino]-5-phenylpentanoic acid
CID 122027220
5-phenyl-4-(propanoylamino)pentanoic acid
CID 120547072
4-[(2-cyclohexylacetyl)amino]-5-phenylpentanoic acid
CID 120546889
1-(3-methoxyspiro[3.3]heptan-1-yl)-1-methyl-3-[1-(thiadiazol-4-yl)ethyl]urea
CID 128738368
4-[[methyl-[2-(oxan-4-yl)ethyl]carbamoyl]amino]-5-phenylpentanoic acid
CID 122027689
4-[[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidine-1-carbonyl]amino]-5-phenylpentanoic acid
CID 122027848

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-methoxyspiro[3.3]heptan-1-yl)-methylcarbamoyl]amino]-5-phenylpentanoic acid?
The IUPAC name of 4-[[(3-methoxyspiro[3.3]heptan-1-yl)-methylcarbamoyl]amino]-5-phenylpentanoic acid (CID 122027453) is 4-[[(3-methoxyspiro[3.3]heptan-1-yl)-methylcarbamoyl]amino]-5-phenylpentanoic acid.
What is the SMILES notation for 4-[[(3-methoxyspiro[3.3]heptan-1-yl)-methylcarbamoyl]amino]-5-phenylpentanoic acid?
The canonical SMILES for 4-[[(3-methoxyspiro[3.3]heptan-1-yl)-methylcarbamoyl]amino]-5-phenylpentanoic acid is COC1CC(N(C)C(=O)NC(CCC(=O)O)Cc2ccccc2)C12CCC2.
What is the InChIKey of 4-[[(3-methoxyspiro[3.3]heptan-1-yl)-methylcarbamoyl]amino]-5-phenylpentanoic acid?
The InChIKey is OUNKIIZMDZPTBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-23(17-14-18(27-2)21(17)11-6-12-21)20(26)22-16(9-10-19(24)25)13-15-7-4-3-5-8-15/h3-5,7-8,16-18H,6,9-14H2,1-2H3,(H,22,26)(H,24,25).
What are the key properties of 4-[[(3-methoxyspiro[3.3]heptan-1-yl)-methylcarbamoyl]amino]-5-phenylpentanoic acid?
4-[[(3-methoxyspiro[3.3]heptan-1-yl)-methylcarbamoyl]amino]-5-phenylpentanoic acid has a molecular weight of 374.48 g/mol, XLogP of 3.06, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-methoxyspiro[3.3]heptan-1-yl)-methylcarbamoyl]amino]-5-phenylpentanoic acid is sourced from PubChem (CID 122027453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).