[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-(butylamino)benzoate

C21H26N2O3 — CID 2613872

IUPAC[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-(butylamino)benzoate
SMILESCCCCNc1ccccc1C(=O)OCC(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C21H26N2O3/c1-3-4-14-22-19-13-9-8-12-18(19)21(25)26-15-20(24)23-16(2)17-10-6-5-7-11-17/h5-13,16,22H,3-4,14-15H2,1-2H3,(H,23,24)/t16-/m1/s1
InChIKeyKYSFLKGEQROZKM-MRXNPFEDSA-N
MW354.45 g/mol
LogP3.93
Rot. Bonds9

About [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-(butylamino)benzoate

[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-(butylamino)benzoate (PubChem CID 2613872) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-(butylamino)benzoate.

Molecular Properties

Compound Name[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-(butylamino)benzoate
PubChem CID2613872
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-(butylamino)benzoate
SMILESCCCCNc1ccccc1C(=O)OCC(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C21H26N2O3/c1-3-4-14-22-19-13-9-8-12-18(19)21(25)26-15-20(24)23-16(2)17-10-6-5-7-11-17/h5-13,16,22H,3-4,14-15H2,1-2H3,(H,23,24)/t16-/m1/s1
InChIKeyKYSFLKGEQROZKM-MRXNPFEDSA-N
XLogP3.93
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-(butylamino)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-(methylamino)benzoate
CID 2542963
[2-(1-cyclopropylethylamino)-2-oxoethyl] 2-(butylamino)benzoate
CID 43032765
[2-(methylamino)-2-oxoethyl] 2-(butylamino)benzoate
CID 7150142
ethyl 2-[[2-oxo-2-(1-phenylethylamino)ethyl]amino]benzoate
CID 108997359
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-(butylamino)benzoate
CID 2613842
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-iodobenzoate
CID 2509775
[2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate
CID 7602255
[2-(cyclohexylamino)-2-oxoethyl] 2-(butylamino)benzoate
CID 2613877
[2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate
CID 7603347
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(butylamino)benzoate
CID 2613832
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2,4-dimethoxybenzoate
CID 2505113
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 2-benzamidobenzoate
CID 2662915

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-(butylamino)benzoate?
The IUPAC name of [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-(butylamino)benzoate (CID 2613872) is [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-(butylamino)benzoate.
What is the SMILES notation for [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-(butylamino)benzoate?
The canonical SMILES for [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-(butylamino)benzoate is CCCCNc1ccccc1C(=O)OCC(=O)N[C@H](C)c1ccccc1.
What is the InChIKey of [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-(butylamino)benzoate?
The InChIKey is KYSFLKGEQROZKM-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-3-4-14-22-19-13-9-8-12-18(19)21(25)26-15-20(24)23-16(2)17-10-6-5-7-11-17/h5-13,16,22H,3-4,14-15H2,1-2H3,(H,23,24)/t16-/m1/s1.
What are the key properties of [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-(butylamino)benzoate?
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-(butylamino)benzoate has a molecular weight of 354.45 g/mol, XLogP of 3.93, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-(butylamino)benzoate is sourced from PubChem (CID 2613872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).