4-[[2-[2-(ethylamino)-2-oxoethyl]piperidine-1-carbonyl]amino]-5-phenylpentanoic acid

C21H31N3O4 — CID 122027859

IUPAC4-[[2-[2-(ethylamino)-2-oxoethyl]piperidine-1-carbonyl]amino]-5-phenylpentanoic acid
SMILESCCNC(=O)CC1CCCCN1C(=O)NC(CCC(=O)O)Cc1ccccc1
InChIInChI=1S/C21H31N3O4/c1-2-22-19(25)15-18-10-6-7-13-24(18)21(28)23-17(11-12-20(26)27)14-16-8-4-3-5-9-16/h3-5,8-9,17-18H,2,6-7,10-15H2,1H3,(H,22,25)(H,23,28)(H,26,27)
InChIKeyYYERWQVHEOHYCB-UHFFFAOYSA-N
MW389.50 g/mol
LogP2.55
Rot. Bonds9

About 4-[[2-[2-(ethylamino)-2-oxoethyl]piperidine-1-carbonyl]amino]-5-phenylpentanoic acid

4-[[2-[2-(ethylamino)-2-oxoethyl]piperidine-1-carbonyl]amino]-5-phenylpentanoic acid (PubChem CID 122027859) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is 4-[[2-[2-(ethylamino)-2-oxoethyl]piperidine-1-carbonyl]amino]-5-phenylpentanoic acid.

Molecular Properties

Compound Name4-[[2-[2-(ethylamino)-2-oxoethyl]piperidine-1-carbonyl]amino]-5-phenylpentanoic acid
PubChem CID122027859
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC Name4-[[2-[2-(ethylamino)-2-oxoethyl]piperidine-1-carbonyl]amino]-5-phenylpentanoic acid
SMILESCCNC(=O)CC1CCCCN1C(=O)NC(CCC(=O)O)Cc1ccccc1
InChIInChI=1S/C21H31N3O4/c1-2-22-19(25)15-18-10-6-7-13-24(18)21(28)23-17(11-12-20(26)27)14-16-8-4-3-5-9-16/h3-5,8-9,17-18H,2,6-7,10-15H2,1H3,(H,22,25)(H,23,28)(H,26,27)
InChIKeyYYERWQVHEOHYCB-UHFFFAOYSA-N
XLogP2.55
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]-5-phenylpentanoic acid
CID 122028159
4-[(3-methylpyrrolidine-1-carbonyl)amino]-5-phenylpentanoic acid
CID 120728792
5-phenyl-4-[[4-(propylcarbamoyl)piperidine-1-carbonyl]amino]pentanoic acid
CID 122027108
4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)-5-phenylpentanoic acid
CID 122027700
4-[(2-cyclohexylacetyl)amino]-5-phenylpentanoic acid
CID 120546889
4-[(4-methylazepane-1-carbonyl)amino]-5-phenylpentanoic acid
CID 122027118
4-[[2-(furan-2-yl)pyrrolidine-1-carbonyl]amino]-5-phenylpentanoic acid
CID 122028373
5-phenyl-4-(propanoylamino)pentanoic acid
CID 120547072
4-[(3-oxo-2-propan-2-ylpiperazine-1-carbonyl)amino]-5-phenylpentanoic acid
CID 122028386
5-phenyl-4-[[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidine-1-carbonyl]amino]pentanoic acid
CID 122028391
4-[[4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-5-phenylpentanoic acid
CID 122028122
4-[(2-methyl-3-oxopiperazine-1-carbonyl)amino]-5-phenylpentanoic acid
CID 122027113

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-(ethylamino)-2-oxoethyl]piperidine-1-carbonyl]amino]-5-phenylpentanoic acid?
The IUPAC name of 4-[[2-[2-(ethylamino)-2-oxoethyl]piperidine-1-carbonyl]amino]-5-phenylpentanoic acid (CID 122027859) is 4-[[2-[2-(ethylamino)-2-oxoethyl]piperidine-1-carbonyl]amino]-5-phenylpentanoic acid.
What is the SMILES notation for 4-[[2-[2-(ethylamino)-2-oxoethyl]piperidine-1-carbonyl]amino]-5-phenylpentanoic acid?
The canonical SMILES for 4-[[2-[2-(ethylamino)-2-oxoethyl]piperidine-1-carbonyl]amino]-5-phenylpentanoic acid is CCNC(=O)CC1CCCCN1C(=O)NC(CCC(=O)O)Cc1ccccc1.
What is the InChIKey of 4-[[2-[2-(ethylamino)-2-oxoethyl]piperidine-1-carbonyl]amino]-5-phenylpentanoic acid?
The InChIKey is YYERWQVHEOHYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O4/c1-2-22-19(25)15-18-10-6-7-13-24(18)21(28)23-17(11-12-20(26)27)14-16-8-4-3-5-9-16/h3-5,8-9,17-18H,2,6-7,10-15H2,1H3,(H,22,25)(H,23,28)(H,26,27).
What are the key properties of 4-[[2-[2-(ethylamino)-2-oxoethyl]piperidine-1-carbonyl]amino]-5-phenylpentanoic acid?
4-[[2-[2-(ethylamino)-2-oxoethyl]piperidine-1-carbonyl]amino]-5-phenylpentanoic acid has a molecular weight of 389.50 g/mol, XLogP of 2.55, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-(ethylamino)-2-oxoethyl]piperidine-1-carbonyl]amino]-5-phenylpentanoic acid is sourced from PubChem (CID 122027859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).