[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-[(2-ethoxybenzoyl)amino]acetate

C22H30N2O5 — CID 7807780

IUPAC[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-[(2-ethoxybenzoyl)amino]acetate
SMILESCCOc1ccccc1C(=O)NCC(=O)O[C@@H](C)C(=O)NCCC1=CCCCC1
InChIInChI=1S/C22H30N2O5/c1-3-28-19-12-8-7-11-18(19)22(27)24-15-20(25)29-16(2)21(26)23-14-13-17-9-5-4-6-10-17/h7-9,11-12,16H,3-6,10,13-15H2,1-2H3,(H,23,26)(H,24,27)/t16-/m0/s1
InChIKeyVQVFPLBSRVWLIG-INIZCTEOSA-N
MW402.49 g/mol
LogP2.75
Rot. Bonds10

About [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-[(2-ethoxybenzoyl)amino]acetate

[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-[(2-ethoxybenzoyl)amino]acetate (PubChem CID 7807780) has the molecular formula C22H30N2O5 and a molecular weight of 402.49 g/mol. Its IUPAC name is [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-[(2-ethoxybenzoyl)amino]acetate.

Molecular Properties

Compound Name[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-[(2-ethoxybenzoyl)amino]acetate
PubChem CID7807780
Molecular FormulaC22H30N2O5
Molecular Weight402.49 g/mol
Exact Mass402.22
IUPAC Name[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-[(2-ethoxybenzoyl)amino]acetate
SMILESCCOc1ccccc1C(=O)NCC(=O)O[C@@H](C)C(=O)NCCC1=CCCCC1
InChIInChI=1S/C22H30N2O5/c1-3-28-19-12-8-7-11-18(19)22(27)24-15-20(25)29-16(2)21(26)23-14-13-17-9-5-4-6-10-17/h7-9,11-12,16H,3-6,10,13-15H2,1-2H3,(H,23,26)(H,24,27)/t16-/m0/s1
InChIKeyVQVFPLBSRVWLIG-INIZCTEOSA-N
XLogP2.75
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-chlorobenzoate
CID 7477025
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 2102964
[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate
CID 18078141
[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(phenoxymethyl)benzoate
CID 18272072
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[(2-ethoxybenzoyl)amino]acetate
CID 2548014
[(2S)-1-oxo-1-(propylamino)propan-2-yl] 2-[(2-methoxybenzoyl)amino]acetate
CID 8736013
5-bromo-N-[2-(cyclohexen-1-yl)ethyl]-2-ethoxybenzamide
CID 17352908
[(2S)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(2-ethoxybenzoyl)amino]acetate
CID 11930702
[(2R)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(2-ethoxybenzoyl)amino]acetate
CID 11930703
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-[(2-ethoxybenzoyl)amino]acetate
CID 7992387
2-(2-bromophenoxy)-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 112777989
[(2R)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 2-[(2-methoxybenzoyl)amino]acetate
CID 8735988

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-[(2-ethoxybenzoyl)amino]acetate?
The IUPAC name of [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-[(2-ethoxybenzoyl)amino]acetate (CID 7807780) is [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-[(2-ethoxybenzoyl)amino]acetate.
What is the SMILES notation for [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-[(2-ethoxybenzoyl)amino]acetate?
The canonical SMILES for [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-[(2-ethoxybenzoyl)amino]acetate is CCOc1ccccc1C(=O)NCC(=O)O[C@@H](C)C(=O)NCCC1=CCCCC1.
What is the InChIKey of [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-[(2-ethoxybenzoyl)amino]acetate?
The InChIKey is VQVFPLBSRVWLIG-INIZCTEOSA-N. The full InChI is InChI=1S/C22H30N2O5/c1-3-28-19-12-8-7-11-18(19)22(27)24-15-20(25)29-16(2)21(26)23-14-13-17-9-5-4-6-10-17/h7-9,11-12,16H,3-6,10,13-15H2,1-2H3,(H,23,26)(H,24,27)/t16-/m0/s1.
What are the key properties of [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-[(2-ethoxybenzoyl)amino]acetate?
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-[(2-ethoxybenzoyl)amino]acetate has a molecular weight of 402.49 g/mol, XLogP of 2.75, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-[(2-ethoxybenzoyl)amino]acetate is sourced from PubChem (CID 7807780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).