ethyl 2-anilino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate

C23H30N2O4 — CID 138963679

IUPACethyl 2-anilino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
SMILESCCOC(=O)C(Nc1ccccc1)C(Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H30N2O4/c1-5-28-21(26)20(24-18-14-10-7-11-15-18)19(16-17-12-8-6-9-13-17)25-22(27)29-23(2,3)4/h6-15,19-20,24H,5,16H2,1-4H3,(H,25,27)
InChIKeyFNPYBZGFJJXKFN-UHFFFAOYSA-N
MW398.50 g/mol
LogP4.17
Rot. Bonds8

About ethyl 2-anilino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate

ethyl 2-anilino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate (PubChem CID 138963679) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is ethyl 2-anilino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate.

Molecular Properties

Compound Nameethyl 2-anilino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
PubChem CID138963679
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Nameethyl 2-anilino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
SMILESCCOC(=O)C(Nc1ccccc1)C(Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H30N2O4/c1-5-28-21(26)20(24-18-14-10-7-11-15-18)19(16-17-12-8-6-9-13-17)25-22(27)29-23(2,3)4/h6-15,19-20,24H,5,16H2,1-4H3,(H,25,27)
InChIKeyFNPYBZGFJJXKFN-UHFFFAOYSA-N
XLogP4.17
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-(3-methyl-1-phenylbutan-2-yl)carbamate
CID 10491812
ethyl (2S,3S,4S)-2-azido-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate
CID 57433085
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 12879039
(3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 170895505
tert-butyl N-[(2R,3R,5R)-5-amino-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 15428321
4-benzyl-5-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 68994839
ethyl (3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(nitromethyl)-5-phenylpentanoate
CID 71546793
ethyl (3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(nitromethyl)-5-phenylpentanoate
CID 71546488
ethyl (3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate
CID 11419586
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-4-phenylbutanoate
CID 101174763
tert-butyl N-[(2S)-4-(butylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
CID 69027551
ethyl (2R,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyhexanoate
CID 101384316

Frequently Asked Questions

What is the IUPAC name of ethyl 2-anilino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate?
The IUPAC name of ethyl 2-anilino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate (CID 138963679) is ethyl 2-anilino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate.
What is the SMILES notation for ethyl 2-anilino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate?
The canonical SMILES for ethyl 2-anilino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate is CCOC(=O)C(Nc1ccccc1)C(Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 2-anilino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate?
The InChIKey is FNPYBZGFJJXKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4/c1-5-28-21(26)20(24-18-14-10-7-11-15-18)19(16-17-12-8-6-9-13-17)25-22(27)29-23(2,3)4/h6-15,19-20,24H,5,16H2,1-4H3,(H,25,27).
What are the key properties of ethyl 2-anilino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate?
ethyl 2-anilino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate has a molecular weight of 398.50 g/mol, XLogP of 4.17, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-anilino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate is sourced from PubChem (CID 138963679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).