methyl (2S)-2-amino-8-anilino-8-oxooctanoate

C15H22N2O3 — CID 140522096

IUPACmethyl (2S)-2-amino-8-anilino-8-oxooctanoate
SMILESCOC(=O)[C@@H](N)CCCCCC(=O)Nc1ccccc1
InChIInChI=1S/C15H22N2O3/c1-20-15(19)13(16)10-6-3-7-11-14(18)17-12-8-4-2-5-9-12/h2,4-5,8-9,13H,3,6-7,10-11,16H2,1H3,(H,17,18)/t13-/m0/s1
InChIKeyLDCSZCSRHQSLSQ-ZDUSSCGKSA-N
MW278.35 g/mol
LogP2.08
Rot. Bonds8

About methyl (2S)-2-amino-8-anilino-8-oxooctanoate

methyl (2S)-2-amino-8-anilino-8-oxooctanoate (PubChem CID 140522096) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is methyl (2S)-2-amino-8-anilino-8-oxooctanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-8-anilino-8-oxooctanoate
PubChem CID140522096
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Namemethyl (2S)-2-amino-8-anilino-8-oxooctanoate
SMILESCOC(=O)[C@@H](N)CCCCCC(=O)Nc1ccccc1
InChIInChI=1S/C15H22N2O3/c1-20-15(19)13(16)10-6-3-7-11-14(18)17-12-8-4-2-5-9-12/h2,4-5,8-9,13H,3,6-7,10-11,16H2,1H3,(H,17,18)/t13-/m0/s1
InChIKeyLDCSZCSRHQSLSQ-ZDUSSCGKSA-N
XLogP2.08
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-amino-8-anilino-8-oxooctanoate 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

methyl 2-amino-5-(4-benzylanilino)-5-oxopentanoate
CID 157440518
2-amino-N'-hydroxy-N-phenyloctanediamide
CID 89108892
2-(2-methoxyphenyl)-N'-phenyloctanediamide
CID 66892971
4-amino-N-phenyldodecanamide
CID 154099763
N-phenylpentacosanamide
CID 19025260
N-phenylheptatetracontanamide
CID 150503307
(2S)-2-amino-N-phenyl-N'-phenylmethoxyoctanediamide
CID 72946637
(6-anilino-6-oxohexyl) acetate
CID 154158064
44-anilino-44-oxotetratetracontanoic acid
CID 152661091
11-anilino-11-oxoundecanoic acid
CID 150341840
methyl 2-amino-6-phenylhexanoate
CID 76830671
methyl (2S)-2-amino-5-(3-hydroxyanilino)-5-oxopentanoate
CID 10705950

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-8-anilino-8-oxooctanoate?
The IUPAC name of methyl (2S)-2-amino-8-anilino-8-oxooctanoate (CID 140522096) is methyl (2S)-2-amino-8-anilino-8-oxooctanoate.
What is the SMILES notation for methyl (2S)-2-amino-8-anilino-8-oxooctanoate?
The canonical SMILES for methyl (2S)-2-amino-8-anilino-8-oxooctanoate is COC(=O)[C@@H](N)CCCCCC(=O)Nc1ccccc1.
What is the InChIKey of methyl (2S)-2-amino-8-anilino-8-oxooctanoate?
The InChIKey is LDCSZCSRHQSLSQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-20-15(19)13(16)10-6-3-7-11-14(18)17-12-8-4-2-5-9-12/h2,4-5,8-9,13H,3,6-7,10-11,16H2,1H3,(H,17,18)/t13-/m0/s1.
What are the key properties of methyl (2S)-2-amino-8-anilino-8-oxooctanoate?
methyl (2S)-2-amino-8-anilino-8-oxooctanoate has a molecular weight of 278.35 g/mol, XLogP of 2.08, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-8-anilino-8-oxooctanoate is sourced from PubChem (CID 140522096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).