ethyl (2S)-2-[2-(4-butylphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoate

C26H35NO4 — CID 141179469

IUPACethyl (2S)-2-[2-(4-butylphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoate
SMILESCCCCc1ccc(-c2ccccc2N(C(=O)OC(C)(C)C)[C@@H](C)C(=O)OCC)cc1
InChIInChI=1S/C26H35NO4/c1-7-9-12-20-15-17-21(18-16-20)22-13-10-11-14-23(22)27(19(3)24(28)30-8-2)25(29)31-26(4,5)6/h10-11,13-19H,7-9,12H2,1-6H3/t19-/m0/s1
InChIKeyFQJQLLODFHIHFM-IBGZPJMESA-N
MW425.57 g/mol
LogP6.39
Rot. Bonds8

About ethyl (2S)-2-[2-(4-butylphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoate

ethyl (2S)-2-[2-(4-butylphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoate (PubChem CID 141179469) has the molecular formula C26H35NO4 and a molecular weight of 425.57 g/mol. Its IUPAC name is ethyl (2S)-2-[2-(4-butylphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[2-(4-butylphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoate
PubChem CID141179469
Molecular FormulaC26H35NO4
Molecular Weight425.57 g/mol
Exact Mass425.26
IUPAC Nameethyl (2S)-2-[2-(4-butylphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoate
SMILESCCCCc1ccc(-c2ccccc2N(C(=O)OC(C)(C)C)[C@@H](C)C(=O)OCC)cc1
InChIInChI=1S/C26H35NO4/c1-7-9-12-20-15-17-21(18-16-20)22-13-10-11-14-23(22)27(19(3)24(28)30-8-2)25(29)31-26(4,5)6/h10-11,13-19H,7-9,12H2,1-6H3/t19-/m0/s1
InChIKeyFQJQLLODFHIHFM-IBGZPJMESA-N
XLogP6.39
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.57
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylanilino]propanoate
CID 141179475
methyl (2S)-2-[2-(3,5-dimethylphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoate
CID 141179473
(2S)-2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4-propan-2-ylphenyl)anilino]propanoic acid
CID 141179478
ethyl (2S)-2-[2-(3,4-dimethoxyphenyl)-N-phenylmethoxycarbonylanilino]propanoate
CID 141179508
ethyl (2S)-3-methyl-2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(Z)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]anilino]butanoate
CID 102400365
ethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-pyrimidin-5-ylamino]propanoate
CID 154665114
ethyl (2S)-2-[N-(fluoromethyl)-2-phenylanilino]propanoate
CID 141179490
(2R)-2-[2-(aminomethyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid
CID 121472653
ethyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 139554815
methyl (2S)-2-[N-phenylmethoxycarbonyl-2-(4-propan-2-ylphenyl)anilino]propanoate
CID 141179519
4-[2-(4-pentylphenyl)phenyl]benzoic acid
CID 139608159
ethyl 2-amino-3-[4-(4-butylphenyl)phenyl]propanoate
CID 170885040

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[2-(4-butylphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoate?
The IUPAC name of ethyl (2S)-2-[2-(4-butylphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoate (CID 141179469) is ethyl (2S)-2-[2-(4-butylphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoate.
What is the SMILES notation for ethyl (2S)-2-[2-(4-butylphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoate?
The canonical SMILES for ethyl (2S)-2-[2-(4-butylphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoate is CCCCc1ccc(-c2ccccc2N(C(=O)OC(C)(C)C)[C@@H](C)C(=O)OCC)cc1.
What is the InChIKey of ethyl (2S)-2-[2-(4-butylphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoate?
The InChIKey is FQJQLLODFHIHFM-IBGZPJMESA-N. The full InChI is InChI=1S/C26H35NO4/c1-7-9-12-20-15-17-21(18-16-20)22-13-10-11-14-23(22)27(19(3)24(28)30-8-2)25(29)31-26(4,5)6/h10-11,13-19H,7-9,12H2,1-6H3/t19-/m0/s1.
What are the key properties of ethyl (2S)-2-[2-(4-butylphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoate?
ethyl (2S)-2-[2-(4-butylphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoate has a molecular weight of 425.57 g/mol, XLogP of 6.39, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[2-(4-butylphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoate is sourced from PubChem (CID 141179469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).