methyl 2-[[(2S)-1-methoxy-2-(3-methoxyanilino)-1-oxopropan-2-yl]amino]hexanoate

C18H28N2O5 — CID 142643335

IUPACmethyl 2-[[(2S)-1-methoxy-2-(3-methoxyanilino)-1-oxopropan-2-yl]amino]hexanoate
SMILESCCCCC(N[C@@](C)(Nc1cccc(OC)c1)C(=O)OC)C(=O)OC
InChIInChI=1S/C18H28N2O5/c1-6-7-11-15(16(21)24-4)20-18(2,17(22)25-5)19-13-9-8-10-14(12-13)23-3/h8-10,12,15,19-20H,6-7,11H2,1-5H3/t15?,18-/m1/s1
InChIKeyWCDMUUYZWFJEGI-KPMSDPLLSA-N
MW352.43 g/mol
LogP2.32
Rot. Bonds10

About methyl 2-[[(2S)-1-methoxy-2-(3-methoxyanilino)-1-oxopropan-2-yl]amino]hexanoate

methyl 2-[[(2S)-1-methoxy-2-(3-methoxyanilino)-1-oxopropan-2-yl]amino]hexanoate (PubChem CID 142643335) has the molecular formula C18H28N2O5 and a molecular weight of 352.43 g/mol. Its IUPAC name is methyl 2-[[(2S)-1-methoxy-2-(3-methoxyanilino)-1-oxopropan-2-yl]amino]hexanoate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-1-methoxy-2-(3-methoxyanilino)-1-oxopropan-2-yl]amino]hexanoate
PubChem CID142643335
Molecular FormulaC18H28N2O5
Molecular Weight352.43 g/mol
Exact Mass352.20
IUPAC Namemethyl 2-[[(2S)-1-methoxy-2-(3-methoxyanilino)-1-oxopropan-2-yl]amino]hexanoate
SMILESCCCCC(N[C@@](C)(Nc1cccc(OC)c1)C(=O)OC)C(=O)OC
InChIInChI=1S/C18H28N2O5/c1-6-7-11-15(16(21)24-4)20-18(2,17(22)25-5)19-13-9-8-10-14(12-13)23-3/h8-10,12,15,19-20H,6-7,11H2,1-5H3/t15?,18-/m1/s1
InChIKeyWCDMUUYZWFJEGI-KPMSDPLLSA-N
XLogP2.32
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-hydroxy-2-(3-methoxyanilino)hexanamide
CID 87720866
2-(3-methoxyanilino)-2-methyloctanamide
CID 61005310
2-ethyl-2-(3-methoxyanilino)hexanamide
CID 63953655
ethyl 2-(3-methoxyanilino)-2,5-dimethylhexanoate
CID 60992871
methyl 2-(3-bromoanilino)hexanoate
CID 61351760
2-(3-methoxyanilino)-2-methylheptan-1-ol
CID 80558936
methyl 2-(3-acetamidoanilino)hexanoate
CID 103868306
methyl 2-(3-methoxyanilino)-3-methylpentanoate
CID 61319353
2-(3-methoxyanilino)-2,3-dimethylbutanamide
CID 54892227
methyl 2-(3-bromo-5-methoxyanilino)hexanoate
CID 103262055
N-[(3-methoxyphenyl)methyl]-2-methylhexanamide
CID 163830422
4,4-dimethoxy-2-(3-methoxyanilino)-2-methylbutanamide
CID 66181211

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-1-methoxy-2-(3-methoxyanilino)-1-oxopropan-2-yl]amino]hexanoate?
The IUPAC name of methyl 2-[[(2S)-1-methoxy-2-(3-methoxyanilino)-1-oxopropan-2-yl]amino]hexanoate (CID 142643335) is methyl 2-[[(2S)-1-methoxy-2-(3-methoxyanilino)-1-oxopropan-2-yl]amino]hexanoate.
What is the SMILES notation for methyl 2-[[(2S)-1-methoxy-2-(3-methoxyanilino)-1-oxopropan-2-yl]amino]hexanoate?
The canonical SMILES for methyl 2-[[(2S)-1-methoxy-2-(3-methoxyanilino)-1-oxopropan-2-yl]amino]hexanoate is CCCCC(N[C@@](C)(Nc1cccc(OC)c1)C(=O)OC)C(=O)OC.
What is the InChIKey of methyl 2-[[(2S)-1-methoxy-2-(3-methoxyanilino)-1-oxopropan-2-yl]amino]hexanoate?
The InChIKey is WCDMUUYZWFJEGI-KPMSDPLLSA-N. The full InChI is InChI=1S/C18H28N2O5/c1-6-7-11-15(16(21)24-4)20-18(2,17(22)25-5)19-13-9-8-10-14(12-13)23-3/h8-10,12,15,19-20H,6-7,11H2,1-5H3/t15?,18-/m1/s1.
What are the key properties of methyl 2-[[(2S)-1-methoxy-2-(3-methoxyanilino)-1-oxopropan-2-yl]amino]hexanoate?
methyl 2-[[(2S)-1-methoxy-2-(3-methoxyanilino)-1-oxopropan-2-yl]amino]hexanoate has a molecular weight of 352.43 g/mol, XLogP of 2.32, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-1-methoxy-2-(3-methoxyanilino)-1-oxopropan-2-yl]amino]hexanoate is sourced from PubChem (CID 142643335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).