benzyl (2S)-2-[[(2S)-2-[[2-(4-fluorooxan-4-yl)acetyl]amino]propanoyl]amino]-3-(4-methoxyphenyl)propanoate

C27H33FN2O6 — CID 176956010

IUPACbenzyl (2S)-2-[[(2S)-2-[[2-(4-fluorooxan-4-yl)acetyl]amino]propanoyl]amino]-3-(4-methoxyphenyl)propanoate
SMILESCOc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CC2(F)CCOCC2)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C27H33FN2O6/c1-19(29-24(31)17-27(28)12-14-35-15-13-27)25(32)30-23(16-20-8-10-22(34-2)11-9-20)26(33)36-18-21-6-4-3-5-7-21/h3-11,19,23H,12-18H2,1-2H3,(H,29,31)(H,30,32)/t19-,23-/m0/s1
InChIKeyKWTSAUZLFMDXEB-CVDCTZTESA-N
MW500.57 g/mol
LogP2.88
Rot. Bonds11

About benzyl (2S)-2-[[(2S)-2-[[2-(4-fluorooxan-4-yl)acetyl]amino]propanoyl]amino]-3-(4-methoxyphenyl)propanoate

benzyl (2S)-2-[[(2S)-2-[[2-(4-fluorooxan-4-yl)acetyl]amino]propanoyl]amino]-3-(4-methoxyphenyl)propanoate (PubChem CID 176956010) has the molecular formula C27H33FN2O6 and a molecular weight of 500.57 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S)-2-[[2-(4-fluorooxan-4-yl)acetyl]amino]propanoyl]amino]-3-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(2S)-2-[[2-(4-fluorooxan-4-yl)acetyl]amino]propanoyl]amino]-3-(4-methoxyphenyl)propanoate
PubChem CID176956010
Molecular FormulaC27H33FN2O6
Molecular Weight500.57 g/mol
Exact Mass500.23
IUPAC Namebenzyl (2S)-2-[[(2S)-2-[[2-(4-fluorooxan-4-yl)acetyl]amino]propanoyl]amino]-3-(4-methoxyphenyl)propanoate
SMILESCOc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CC2(F)CCOCC2)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C27H33FN2O6/c1-19(29-24(31)17-27(28)12-14-35-15-13-27)25(32)30-23(16-20-8-10-22(34-2)11-9-20)26(33)36-18-21-6-4-3-5-7-21/h3-11,19,23H,12-18H2,1-2H3,(H,29,31)(H,30,32)/t19-,23-/m0/s1
InChIKeyKWTSAUZLFMDXEB-CVDCTZTESA-N
XLogP2.88
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.57
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[(2S)-2-[[2-(4-fluorooxan-4-yl)acetyl]amino]propanoyl]amino]-3-(4-methoxyphenyl)propanoic acid
CID 176956000
benzyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-methoxyphenyl)propanoate
CID 130394596
benzyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-3-phenylpropanoate
CID 10162841
methyl 3-(4-methoxyphenyl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 141457843
benzyl N-[(2S)-1-[[3-(4-methoxyphenyl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 59360989
N-[(2R)-1-[[(2S)-3-(4-methoxyphenyl)-1-[[(2S)-1-(1-methylcyclopropyl)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxane-4-carboxamide
CID 122546891
benzyl (2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoate
CID 177492417
methyl (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-phenylpropanoate
CID 70568445
benzyl (2S)-2-[2-[[(2S)-2-amino-4-phenylbutanoyl]amino]propanoylamino]-3-phenylpropanoate
CID 144576469
[(2S)-3-(4-hydroxyphenyl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl] (2S)-3-(4-methoxyphenyl)-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 90069451
benzyl (2S)-2-[(4-methoxyphenyl)methylamino]-3-phenylpropanoate
CID 10690881
ethyl (2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 10522314

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2S)-2-[[2-(4-fluorooxan-4-yl)acetyl]amino]propanoyl]amino]-3-(4-methoxyphenyl)propanoate?
The IUPAC name of benzyl (2S)-2-[[(2S)-2-[[2-(4-fluorooxan-4-yl)acetyl]amino]propanoyl]amino]-3-(4-methoxyphenyl)propanoate (CID 176956010) is benzyl (2S)-2-[[(2S)-2-[[2-(4-fluorooxan-4-yl)acetyl]amino]propanoyl]amino]-3-(4-methoxyphenyl)propanoate.
What is the SMILES notation for benzyl (2S)-2-[[(2S)-2-[[2-(4-fluorooxan-4-yl)acetyl]amino]propanoyl]amino]-3-(4-methoxyphenyl)propanoate?
The canonical SMILES for benzyl (2S)-2-[[(2S)-2-[[2-(4-fluorooxan-4-yl)acetyl]amino]propanoyl]amino]-3-(4-methoxyphenyl)propanoate is COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CC2(F)CCOCC2)C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl (2S)-2-[[(2S)-2-[[2-(4-fluorooxan-4-yl)acetyl]amino]propanoyl]amino]-3-(4-methoxyphenyl)propanoate?
The InChIKey is KWTSAUZLFMDXEB-CVDCTZTESA-N. The full InChI is InChI=1S/C27H33FN2O6/c1-19(29-24(31)17-27(28)12-14-35-15-13-27)25(32)30-23(16-20-8-10-22(34-2)11-9-20)26(33)36-18-21-6-4-3-5-7-21/h3-11,19,23H,12-18H2,1-2H3,(H,29,31)(H,30,32)/t19-,23-/m0/s1.
What are the key properties of benzyl (2S)-2-[[(2S)-2-[[2-(4-fluorooxan-4-yl)acetyl]amino]propanoyl]amino]-3-(4-methoxyphenyl)propanoate?
benzyl (2S)-2-[[(2S)-2-[[2-(4-fluorooxan-4-yl)acetyl]amino]propanoyl]amino]-3-(4-methoxyphenyl)propanoate has a molecular weight of 500.57 g/mol, XLogP of 2.88, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[(2S)-2-[[2-(4-fluorooxan-4-yl)acetyl]amino]propanoyl]amino]-3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 176956010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).