methyl (2S,3S)-3-butoxy-2-[(4-methoxyphenyl)methyl]butanoate

C17H26O4 — CID 121462912

IUPACmethyl (2S,3S)-3-butoxy-2-[(4-methoxyphenyl)methyl]butanoate
SMILESCCCCO[C@@H](C)[C@H](Cc1ccc(OC)cc1)C(=O)OC
InChIInChI=1S/C17H26O4/c1-5-6-11-21-13(2)16(17(18)20-4)12-14-7-9-15(19-3)10-8-14/h7-10,13,16H,5-6,11-12H2,1-4H3/t13-,16-/m0/s1
InChIKeyKKQOFCOEWWNVDN-BBRMVZONSA-N
MW294.39 g/mol
LogP3.23
Rot. Bonds9

About methyl (2S,3S)-3-butoxy-2-[(4-methoxyphenyl)methyl]butanoate

methyl (2S,3S)-3-butoxy-2-[(4-methoxyphenyl)methyl]butanoate (PubChem CID 121462912) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is methyl (2S,3S)-3-butoxy-2-[(4-methoxyphenyl)methyl]butanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-butoxy-2-[(4-methoxyphenyl)methyl]butanoate
PubChem CID121462912
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Namemethyl (2S,3S)-3-butoxy-2-[(4-methoxyphenyl)methyl]butanoate
SMILESCCCCO[C@@H](C)[C@H](Cc1ccc(OC)cc1)C(=O)OC
InChIInChI=1S/C17H26O4/c1-5-6-11-21-13(2)16(17(18)20-4)12-14-7-9-15(19-3)10-8-14/h7-10,13,16H,5-6,11-12H2,1-4H3/t13-,16-/m0/s1
InChIKeyKKQOFCOEWWNVDN-BBRMVZONSA-N
XLogP3.23
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-hydroxy-3-(4-methoxyphenyl)propanoate
CID 523519
methyl (2S)-2-[1-(4-methoxyphenyl)propan-2-ylamino]-3-methylbutanoate
CID 43508849
methyl 2-amino-3-(4-methoxyphenyl)propanoate chloride
CID 162332781
2-[(4-methoxyphenyl)methyl]-3-methylbutanoic acid
CID 69402022
butyl (2S)-2-[(1-aminocyclopentanecarbonyl)amino]-3-(4-methoxyphenyl)propanoate
CID 10737366
ethyl 2-bromo-3-(4-methoxyphenyl)propanoate
CID 4737532
methyl 3-amino-2-[(4-methoxyphenyl)methyl]-3-oxopropanoate
CID 174993577
methyl (2R)-3-(4-methoxyphenyl)-2-(methylamino)propanoate
CID 10889521
methyl (2S)-2-(hydroxyamino)-3-(4-methoxyphenyl)propanoate
CID 10955237
ethyl 2-fluoro-3-(4-methoxyphenyl)propanoate
CID 141121137
butyl 3-bromo-4-(4-methoxyphenyl)-4-oxobutanoate
CID 25140764
N-[bis(4-methoxyphenyl)methyl]-2-butoxypropanamide
CID 48658410

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-butoxy-2-[(4-methoxyphenyl)methyl]butanoate?
The IUPAC name of methyl (2S,3S)-3-butoxy-2-[(4-methoxyphenyl)methyl]butanoate (CID 121462912) is methyl (2S,3S)-3-butoxy-2-[(4-methoxyphenyl)methyl]butanoate.
What is the SMILES notation for methyl (2S,3S)-3-butoxy-2-[(4-methoxyphenyl)methyl]butanoate?
The canonical SMILES for methyl (2S,3S)-3-butoxy-2-[(4-methoxyphenyl)methyl]butanoate is CCCCO[C@@H](C)[C@H](Cc1ccc(OC)cc1)C(=O)OC.
What is the InChIKey of methyl (2S,3S)-3-butoxy-2-[(4-methoxyphenyl)methyl]butanoate?
The InChIKey is KKQOFCOEWWNVDN-BBRMVZONSA-N. The full InChI is InChI=1S/C17H26O4/c1-5-6-11-21-13(2)16(17(18)20-4)12-14-7-9-15(19-3)10-8-14/h7-10,13,16H,5-6,11-12H2,1-4H3/t13-,16-/m0/s1.
What are the key properties of methyl (2S,3S)-3-butoxy-2-[(4-methoxyphenyl)methyl]butanoate?
methyl (2S,3S)-3-butoxy-2-[(4-methoxyphenyl)methyl]butanoate has a molecular weight of 294.39 g/mol, XLogP of 3.23, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-butoxy-2-[(4-methoxyphenyl)methyl]butanoate is sourced from PubChem (CID 121462912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).