ethyl 2-[[(E)-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-3-enoyl]amino]acetate

C21H29FN2O5 — CID 101468315

IUPACethyl 2-[[(E)-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-3-enoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)C/C=C(/F)C(Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H29FN2O5/c1-5-28-19(26)14-23-18(25)12-11-16(22)17(13-15-9-7-6-8-10-15)24-20(27)29-21(2,3)4/h6-11,17H,5,12-14H2,1-4H3,(H,23,25)(H,24,27)/b16-11+
InChIKeySJXYJHJEJWRRCC-LFIBNONCSA-N
MW408.47 g/mol
LogP3.05
Rot. Bonds9

About ethyl 2-[[(E)-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-3-enoyl]amino]acetate

ethyl 2-[[(E)-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-3-enoyl]amino]acetate (PubChem CID 101468315) has the molecular formula C21H29FN2O5 and a molecular weight of 408.47 g/mol. Its IUPAC name is ethyl 2-[[(E)-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-3-enoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(E)-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-3-enoyl]amino]acetate
PubChem CID101468315
Molecular FormulaC21H29FN2O5
Molecular Weight408.47 g/mol
Exact Mass408.21
IUPAC Nameethyl 2-[[(E)-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-3-enoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)C/C=C(/F)C(Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H29FN2O5/c1-5-28-19(26)14-23-18(25)12-11-16(22)17(13-15-9-7-6-8-10-15)24-20(27)29-21(2,3)4/h6-11,17H,5,12-14H2,1-4H3,(H,23,25)(H,24,27)/b16-11+
InChIKeySJXYJHJEJWRRCC-LFIBNONCSA-N
XLogP3.05
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[[(E)-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-3-enoyl]amino]acetate with MolForge

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Launch Full Analysis

Related Compounds

methyl (2S)-2-[[(Z,5S)-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-3-enoyl]amino]-3-methylbutanoate
CID 42640662
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 12879039
tert-butyl N-[(2S)-1-[[(Z)-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]hex-3-enyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 102207573
prop-2-enyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate
CID 123190001
ethyl 4,4-dimethyl-3-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]methyl]pentanoate
CID 546327
tert-butyl N-[(2S)-1-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10918947
CID 101486195
CID 101486195
tert-butyl N-(1-amino-1-oxo-3-phenylpropan-2-yl)carbamate
CID 546323
ethyl (E,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-3-enoate
CID 11290535
diethyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanedioate
CID 175449754
tert-butyl N-(3-oxo-1-phenylpentan-2-yl)carbamate
CID 20726658
1-O-benzyl 4-O-ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14420305

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-3-enoyl]amino]acetate?
The IUPAC name of ethyl 2-[[(E)-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-3-enoyl]amino]acetate (CID 101468315) is ethyl 2-[[(E)-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-3-enoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(E)-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-3-enoyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(E)-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-3-enoyl]amino]acetate is CCOC(=O)CNC(=O)C/C=C(/F)C(Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 2-[[(E)-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-3-enoyl]amino]acetate?
The InChIKey is SJXYJHJEJWRRCC-LFIBNONCSA-N. The full InChI is InChI=1S/C21H29FN2O5/c1-5-28-19(26)14-23-18(25)12-11-16(22)17(13-15-9-7-6-8-10-15)24-20(27)29-21(2,3)4/h6-11,17H,5,12-14H2,1-4H3,(H,23,25)(H,24,27)/b16-11+.
What are the key properties of ethyl 2-[[(E)-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-3-enoyl]amino]acetate?
ethyl 2-[[(E)-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-3-enoyl]amino]acetate has a molecular weight of 408.47 g/mol, XLogP of 3.05, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(E)-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-3-enoyl]amino]acetate is sourced from PubChem (CID 101468315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).