ethyl (4S)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-(4-phenylphenyl)pentanoate

C25H33NO4 — CID 91309476

IUPACethyl (4S)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-(4-phenylphenyl)pentanoate
SMILESCCOC(=O)CC[C@H](CNC(=O)OC(C)(C)C)Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C25H33NO4/c1-5-29-23(27)16-13-20(18-26-24(28)30-25(2,3)4)17-19-11-14-22(15-12-19)21-9-7-6-8-10-21/h6-12,14-15,20H,5,13,16-18H2,1-4H3,(H,26,28)/t20-/m0/s1
InChIKeyHDPJKJRKLPYKFY-FQEVSTJZSA-N
MW411.54 g/mol
LogP5.38
Rot. Bonds9

About ethyl (4S)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-(4-phenylphenyl)pentanoate

ethyl (4S)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-(4-phenylphenyl)pentanoate (PubChem CID 91309476) has the molecular formula C25H33NO4 and a molecular weight of 411.54 g/mol. Its IUPAC name is ethyl (4S)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-(4-phenylphenyl)pentanoate.

Molecular Properties

Compound Nameethyl (4S)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-(4-phenylphenyl)pentanoate
PubChem CID91309476
Molecular FormulaC25H33NO4
Molecular Weight411.54 g/mol
Exact Mass411.24
IUPAC Nameethyl (4S)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-(4-phenylphenyl)pentanoate
SMILESCCOC(=O)CC[C@H](CNC(=O)OC(C)(C)C)Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C25H33NO4/c1-5-29-23(27)16-13-20(18-26-24(28)30-25(2,3)4)17-19-11-14-22(15-12-19)21-9-7-6-8-10-21/h6-12,14-15,20H,5,13,16-18H2,1-4H3,(H,26,28)/t20-/m0/s1
InChIKeyHDPJKJRKLPYKFY-FQEVSTJZSA-N
XLogP5.38
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.54
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl (4S)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-(4-phenylphenyl)pentanoate with MolForge

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Related Compounds

diethyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanedioate
CID 175449754
ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 121415297
tert-butyl N-(2-benzyl-3-oxohexyl)carbamate
CID 11208944
tert-butyl N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamate
CID 141164867
tert-butyl N-[3-[methyl-[(4-phenylphenyl)methyl]amino]-3-oxopropyl]carbamate
CID 46588215
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoic acid
CID 4623908
ethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pent-2-enoate
CID 10023609
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 15933116
methyl 4-[2-[(4-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate
CID 153420318
ethyl (3R)-4-[4-(3-methylphenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 163619613
ethyl 4,4-dimethyl-3-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]methyl]pentanoate
CID 546327
ethyl 3-[[2-(4-ethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-prop-2-enylamino]acetyl]amino]propanoate
CID 18213778

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-(4-phenylphenyl)pentanoate?
The IUPAC name of ethyl (4S)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-(4-phenylphenyl)pentanoate (CID 91309476) is ethyl (4S)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-(4-phenylphenyl)pentanoate.
What is the SMILES notation for ethyl (4S)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-(4-phenylphenyl)pentanoate?
The canonical SMILES for ethyl (4S)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-(4-phenylphenyl)pentanoate is CCOC(=O)CC[C@H](CNC(=O)OC(C)(C)C)Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of ethyl (4S)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-(4-phenylphenyl)pentanoate?
The InChIKey is HDPJKJRKLPYKFY-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H33NO4/c1-5-29-23(27)16-13-20(18-26-24(28)30-25(2,3)4)17-19-11-14-22(15-12-19)21-9-7-6-8-10-21/h6-12,14-15,20H,5,13,16-18H2,1-4H3,(H,26,28)/t20-/m0/s1.
What are the key properties of ethyl (4S)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-(4-phenylphenyl)pentanoate?
ethyl (4S)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-(4-phenylphenyl)pentanoate has a molecular weight of 411.54 g/mol, XLogP of 5.38, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-(4-phenylphenyl)pentanoate is sourced from PubChem (CID 91309476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).