ethyl (2S)-2-[2-(3,4-dimethoxyphenyl)-N-phenylmethoxycarbonylanilino]propanoate

C27H29NO6 — CID 141179508

IUPACethyl (2S)-2-[2-(3,4-dimethoxyphenyl)-N-phenylmethoxycarbonylanilino]propanoate
SMILESCCOC(=O)[C@H](C)N(C(=O)OCc1ccccc1)c1ccccc1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C27H29NO6/c1-5-33-26(29)19(2)28(27(30)34-18-20-11-7-6-8-12-20)23-14-10-9-13-22(23)21-15-16-24(31-3)25(17-21)32-4/h6-17,19H,5,18H2,1-4H3/t19-/m0/s1
InChIKeyGBFPFBDQSOXASY-IBGZPJMESA-N
MW463.53 g/mol
LogP5.47
Rot. Bonds9

About ethyl (2S)-2-[2-(3,4-dimethoxyphenyl)-N-phenylmethoxycarbonylanilino]propanoate

ethyl (2S)-2-[2-(3,4-dimethoxyphenyl)-N-phenylmethoxycarbonylanilino]propanoate (PubChem CID 141179508) has the molecular formula C27H29NO6 and a molecular weight of 463.53 g/mol. Its IUPAC name is ethyl (2S)-2-[2-(3,4-dimethoxyphenyl)-N-phenylmethoxycarbonylanilino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[2-(3,4-dimethoxyphenyl)-N-phenylmethoxycarbonylanilino]propanoate
PubChem CID141179508
Molecular FormulaC27H29NO6
Molecular Weight463.53 g/mol
Exact Mass463.20
IUPAC Nameethyl (2S)-2-[2-(3,4-dimethoxyphenyl)-N-phenylmethoxycarbonylanilino]propanoate
SMILESCCOC(=O)[C@H](C)N(C(=O)OCc1ccccc1)c1ccccc1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C27H29NO6/c1-5-33-26(29)19(2)28(27(30)34-18-20-11-7-6-8-12-20)23-14-10-9-13-22(23)21-15-16-24(31-3)25(17-21)32-4/h6-17,19H,5,18H2,1-4H3/t19-/m0/s1
InChIKeyGBFPFBDQSOXASY-IBGZPJMESA-N
XLogP5.47
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.53
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2S)-2-[N-phenylmethoxycarbonyl-2-(4-propan-2-ylphenyl)anilino]propanoate
CID 141179519
methyl (2S)-2-[N-phenylmethoxycarbonyl-2-(3-propan-2-ylphenyl)anilino]propanoate
CID 141179492
ethyl 2-[methyl(phenylmethoxycarbonyl)amino]propanoate
CID 59729658
ethyl (2S)-2-[2-(4-butylphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoate
CID 141179469
ethyl 2-amino-3-[2-(3,4-dimethoxyphenyl)phenyl]propanoate
CID 170885510
ethyl 2-[benzyl-[(3,4-dimethoxyphenyl)-phenylmethyl]amino]propanoate
CID 134868833
benzyl N-[4-(3,4-dimethoxyphenyl)-3-oxobutan-2-yl]-N-(3,3-diphenylpropyl)carbamate
CID 57208873
(2S)-2-[naphthalen-1-yl(phenylmethoxycarbonyl)amino]propanoic acid
CID 18638332
ethyl 1-benzyl-4-(3,4-dimethoxyphenyl)-3-[[(2R)-2-methylbutanoyl]amino]pyrrole-2-carboxylate
CID 92772388
nonyl 2-[methyl(phenylmethoxycarbonyl)amino]propanoate
CID 91699669
4-(3-methoxy-4-phenylmethoxyphenyl)-2-methylbutanamide
CID 68669823
methyl (2R,3R)-3-(3,4-dimethoxyphenyl)-3-hydroxy-2-[methyl(phenylmethoxycarbonyl)amino]propanoate
CID 102463393

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[2-(3,4-dimethoxyphenyl)-N-phenylmethoxycarbonylanilino]propanoate?
The IUPAC name of ethyl (2S)-2-[2-(3,4-dimethoxyphenyl)-N-phenylmethoxycarbonylanilino]propanoate (CID 141179508) is ethyl (2S)-2-[2-(3,4-dimethoxyphenyl)-N-phenylmethoxycarbonylanilino]propanoate.
What is the SMILES notation for ethyl (2S)-2-[2-(3,4-dimethoxyphenyl)-N-phenylmethoxycarbonylanilino]propanoate?
The canonical SMILES for ethyl (2S)-2-[2-(3,4-dimethoxyphenyl)-N-phenylmethoxycarbonylanilino]propanoate is CCOC(=O)[C@H](C)N(C(=O)OCc1ccccc1)c1ccccc1-c1ccc(OC)c(OC)c1.
What is the InChIKey of ethyl (2S)-2-[2-(3,4-dimethoxyphenyl)-N-phenylmethoxycarbonylanilino]propanoate?
The InChIKey is GBFPFBDQSOXASY-IBGZPJMESA-N. The full InChI is InChI=1S/C27H29NO6/c1-5-33-26(29)19(2)28(27(30)34-18-20-11-7-6-8-12-20)23-14-10-9-13-22(23)21-15-16-24(31-3)25(17-21)32-4/h6-17,19H,5,18H2,1-4H3/t19-/m0/s1.
What are the key properties of ethyl (2S)-2-[2-(3,4-dimethoxyphenyl)-N-phenylmethoxycarbonylanilino]propanoate?
ethyl (2S)-2-[2-(3,4-dimethoxyphenyl)-N-phenylmethoxycarbonylanilino]propanoate has a molecular weight of 463.53 g/mol, XLogP of 5.47, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[2-(3,4-dimethoxyphenyl)-N-phenylmethoxycarbonylanilino]propanoate is sourced from PubChem (CID 141179508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).