methyl (2S)-3-(4-butoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate

C22H27NO5 — CID 68523256

IUPACmethyl (2S)-3-(4-butoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
SMILESCCCCOc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)OC)cc1
InChIInChI=1S/C22H27NO5/c1-3-4-14-27-19-12-10-17(11-13-19)15-20(21(24)26-2)23-22(25)28-16-18-8-6-5-7-9-18/h5-13,20H,3-4,14-16H2,1-2H3,(H,23,25)/t20-/m0/s1
InChIKeyQGXQLLGSQALRGZ-FQEVSTJZSA-N
MW385.46 g/mol
LogP3.88
Rot. Bonds10

About methyl (2S)-3-(4-butoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate

methyl (2S)-3-(4-butoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 68523256) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is methyl (2S)-3-(4-butoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(4-butoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID68523256
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Namemethyl (2S)-3-(4-butoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
SMILESCCCCOc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)OC)cc1
InChIInChI=1S/C22H27NO5/c1-3-4-14-27-19-12-10-17(11-13-19)15-20(21(24)26-2)23-22(25)28-16-18-8-6-5-7-9-18/h5-13,20H,3-4,14-16H2,1-2H3,(H,23,25)/t20-/m0/s1
InChIKeyQGXQLLGSQALRGZ-FQEVSTJZSA-N
XLogP3.88
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(4-ethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 59585305
methyl 3-phenyl-2-[(4-phenylphenyl)methoxycarbonylamino]propanoate
CID 12990920
ethyl (2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 10522314
methyl 3-[4-(hydroxymethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 67401665
benzyl (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoate
CID 14420293
methyl 3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 118308465
methyl 3-(4-methoxyphenyl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 141457843
(2S)-3-(4-ethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 10736143
methyl 2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoate
CID 3679515
butyl (2S)-2-(phenylmethoxycarbonylamino)-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate
CID 22865050
hexyl (2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 56845477
methyl (2R)-2-(butoxycarbonylamino)-3-(4-hydroxyphenyl)propanoate
CID 70253873

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(4-butoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of methyl (2S)-3-(4-butoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate (CID 68523256) is methyl (2S)-3-(4-butoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for methyl (2S)-3-(4-butoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for methyl (2S)-3-(4-butoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate is CCCCOc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)OC)cc1.
What is the InChIKey of methyl (2S)-3-(4-butoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is QGXQLLGSQALRGZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H27NO5/c1-3-4-14-27-19-12-10-17(11-13-19)15-20(21(24)26-2)23-22(25)28-16-18-8-6-5-7-9-18/h5-13,20H,3-4,14-16H2,1-2H3,(H,23,25)/t20-/m0/s1.
What are the key properties of methyl (2S)-3-(4-butoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate?
methyl (2S)-3-(4-butoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 385.46 g/mol, XLogP of 3.88, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(4-butoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 68523256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).