[(2S)-2-benzamido-3-phenylpropyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate

C37H40N2O6 — CID 141160765

IUPAC[(2S)-2-benzamido-3-phenylpropyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)OC[C@H](Cc1ccccc1)NC(=O)c1ccccc1
InChIInChI=1S/C37H40N2O6/c1-37(2,3)45-36(42)39-33(24-28-19-21-32(22-20-28)43-25-29-15-9-5-10-16-29)35(41)44-26-31(23-27-13-7-4-8-14-27)38-34(40)30-17-11-6-12-18-30/h4-22,31,33H,23-26H2,1-3H3,(H,38,40)(H,39,42)/t31-,33-/m0/s1
InChIKeyXRCKORCHINWFIV-WEZIJMHWSA-N
MW608.74 g/mol
LogP6.29
Rot. Bonds13

About [(2S)-2-benzamido-3-phenylpropyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate

[(2S)-2-benzamido-3-phenylpropyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate (PubChem CID 141160765) has the molecular formula C37H40N2O6 and a molecular weight of 608.74 g/mol. Its IUPAC name is [(2S)-2-benzamido-3-phenylpropyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate.

Molecular Properties

Compound Name[(2S)-2-benzamido-3-phenylpropyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate
PubChem CID141160765
Molecular FormulaC37H40N2O6
Molecular Weight608.74 g/mol
Exact Mass608.29
IUPAC Name[(2S)-2-benzamido-3-phenylpropyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)OC[C@H](Cc1ccccc1)NC(=O)c1ccccc1
InChIInChI=1S/C37H40N2O6/c1-37(2,3)45-36(42)39-33(24-28-19-21-32(22-20-28)43-25-29-15-9-5-10-16-29)35(41)44-26-31(23-27-13-7-4-8-14-27)38-34(40)30-17-11-6-12-18-30/h4-22,31,33H,23-26H2,1-3H3,(H,38,40)(H,39,42)/t31-,33-/m0/s1
InChIKeyXRCKORCHINWFIV-WEZIJMHWSA-N
XLogP6.29
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.74
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[(2S)-1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 15517726
3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]benzoic acid
CID 10322708
4-[[4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]methyl]benzoic acid
CID 90037769
tert-butyl N-[1-bromo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 19261588
8-(4-phenylmethoxyphenoxy)octyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
CID 16720424
(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 6917544
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-(phenylmethoxycarbamoyl)phenoxy]phenyl]propanoate
CID 59838524
[(2R,3S)-3,4-dihydroxybutan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate
CID 133109032
tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 15659549
[(2S)-2-benzamido-3-phenylpropyl] (2S)-2-[(4-hydroxybenzoyl)amino]-3-phenylpropanoate
CID 57403592
benzyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]benzoate
CID 10743639
benzyl (2S)-3-(4-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70116510

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-benzamido-3-phenylpropyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate?
The IUPAC name of [(2S)-2-benzamido-3-phenylpropyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate (CID 141160765) is [(2S)-2-benzamido-3-phenylpropyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate.
What is the SMILES notation for [(2S)-2-benzamido-3-phenylpropyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate?
The canonical SMILES for [(2S)-2-benzamido-3-phenylpropyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate is CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)OC[C@H](Cc1ccccc1)NC(=O)c1ccccc1.
What is the InChIKey of [(2S)-2-benzamido-3-phenylpropyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate?
The InChIKey is XRCKORCHINWFIV-WEZIJMHWSA-N. The full InChI is InChI=1S/C37H40N2O6/c1-37(2,3)45-36(42)39-33(24-28-19-21-32(22-20-28)43-25-29-15-9-5-10-16-29)35(41)44-26-31(23-27-13-7-4-8-14-27)38-34(40)30-17-11-6-12-18-30/h4-22,31,33H,23-26H2,1-3H3,(H,38,40)(H,39,42)/t31-,33-/m0/s1.
What are the key properties of [(2S)-2-benzamido-3-phenylpropyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate?
[(2S)-2-benzamido-3-phenylpropyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate has a molecular weight of 608.74 g/mol, XLogP of 6.29, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-benzamido-3-phenylpropyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate is sourced from PubChem (CID 141160765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).