methyl (2S)-2-acetamido-3-(4-acetyloxy-3-ethyl-2-propan-2-ylphenyl)propanoate

C19H27NO5 — CID 134878184

IUPACmethyl (2S)-2-acetamido-3-(4-acetyloxy-3-ethyl-2-propan-2-ylphenyl)propanoate
SMILESCCc1c(OC(C)=O)ccc(C[C@H](NC(C)=O)C(=O)OC)c1C(C)C
InChIInChI=1S/C19H27NO5/c1-7-15-17(25-13(5)22)9-8-14(18(15)11(2)3)10-16(19(23)24-6)20-12(4)21/h8-9,11,16H,7,10H2,1-6H3,(H,20,21)/t16-/m0/s1
InChIKeyLQCDVIWPJIVOIZ-INIZCTEOSA-N
MW349.43 g/mol
LogP2.52
Rot. Bonds7

About methyl (2S)-2-acetamido-3-(4-acetyloxy-3-ethyl-2-propan-2-ylphenyl)propanoate

methyl (2S)-2-acetamido-3-(4-acetyloxy-3-ethyl-2-propan-2-ylphenyl)propanoate (PubChem CID 134878184) has the molecular formula C19H27NO5 and a molecular weight of 349.43 g/mol. Its IUPAC name is methyl (2S)-2-acetamido-3-(4-acetyloxy-3-ethyl-2-propan-2-ylphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-acetamido-3-(4-acetyloxy-3-ethyl-2-propan-2-ylphenyl)propanoate
PubChem CID134878184
Molecular FormulaC19H27NO5
Molecular Weight349.43 g/mol
Exact Mass349.19
IUPAC Namemethyl (2S)-2-acetamido-3-(4-acetyloxy-3-ethyl-2-propan-2-ylphenyl)propanoate
SMILESCCc1c(OC(C)=O)ccc(C[C@H](NC(C)=O)C(=O)OC)c1C(C)C
InChIInChI=1S/C19H27NO5/c1-7-15-17(25-13(5)22)9-8-14(18(15)11(2)3)10-16(19(23)24-6)20-12(4)21/h8-9,11,16H,7,10H2,1-6H3,(H,20,21)/t16-/m0/s1
InChIKeyLQCDVIWPJIVOIZ-INIZCTEOSA-N
XLogP2.52
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-acetamido-3-(4-acetyloxy-3-ethyl-2-methylphenyl)propanoate
CID 134878182
methyl (2S)-2-acetamido-3-(4-acetyloxy-2-propan-2-ylphenyl)propanoate
CID 134878079
methyl (2R)-2-acetamido-3-(3-acetyloxy-4-methoxyphenyl)propanoate
CID 11565804
methyl (2R)-2-acetamido-3-(4-acetyloxyphenyl)propanoate
CID 11818302
methyl (2S)-2-acetamido-3-(2-ethyl-6-methylphenyl)propanoate
CID 11507224
methyl (2S)-2-acetamido-3-(2,4-difluorophenyl)propanoate
CID 54100440
methyl (2S)-2-acetamido-3-(4-hydroxy-2-methylphenyl)propanoate
CID 57148756
methyl (2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(4-acetyloxyphenyl)propanoate
CID 102368941
methyl 2-acetamido-3-(1,3-benzodioxol-5-yl)propanoate
CID 10879983
methyl 2-acetamido-3-(3-formyl-4-methoxyphenyl)propanoate
CID 591170
methyl 2-acetamido-3-acetyloxypropanoate
CID 538243
methyl (2S)-2-acetamido-3-(4-methoxyphenyl)propanoate
CID 6950955

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-acetamido-3-(4-acetyloxy-3-ethyl-2-propan-2-ylphenyl)propanoate?
The IUPAC name of methyl (2S)-2-acetamido-3-(4-acetyloxy-3-ethyl-2-propan-2-ylphenyl)propanoate (CID 134878184) is methyl (2S)-2-acetamido-3-(4-acetyloxy-3-ethyl-2-propan-2-ylphenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-acetamido-3-(4-acetyloxy-3-ethyl-2-propan-2-ylphenyl)propanoate?
The canonical SMILES for methyl (2S)-2-acetamido-3-(4-acetyloxy-3-ethyl-2-propan-2-ylphenyl)propanoate is CCc1c(OC(C)=O)ccc(C[C@H](NC(C)=O)C(=O)OC)c1C(C)C.
What is the InChIKey of methyl (2S)-2-acetamido-3-(4-acetyloxy-3-ethyl-2-propan-2-ylphenyl)propanoate?
The InChIKey is LQCDVIWPJIVOIZ-INIZCTEOSA-N. The full InChI is InChI=1S/C19H27NO5/c1-7-15-17(25-13(5)22)9-8-14(18(15)11(2)3)10-16(19(23)24-6)20-12(4)21/h8-9,11,16H,7,10H2,1-6H3,(H,20,21)/t16-/m0/s1.
What are the key properties of methyl (2S)-2-acetamido-3-(4-acetyloxy-3-ethyl-2-propan-2-ylphenyl)propanoate?
methyl (2S)-2-acetamido-3-(4-acetyloxy-3-ethyl-2-propan-2-ylphenyl)propanoate has a molecular weight of 349.43 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-acetamido-3-(4-acetyloxy-3-ethyl-2-propan-2-ylphenyl)propanoate is sourced from PubChem (CID 134878184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).