methyl (2S)-3-(4-methyl-3-phenylmethoxyphenyl)-2-[[(2S)-2-[(2-morpholin-2-ylacetyl)amino]propanoyl]amino]propanoate

C27H35N3O6 — CID 142800106

IUPACmethyl (2S)-3-(4-methyl-3-phenylmethoxyphenyl)-2-[[(2S)-2-[(2-morpholin-2-ylacetyl)amino]propanoyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(C)c(OCc2ccccc2)c1)NC(=O)[C@H](C)NC(=O)CC1CNCCO1
InChIInChI=1S/C27H35N3O6/c1-18-9-10-21(14-24(18)36-17-20-7-5-4-6-8-20)13-23(27(33)34-3)30-26(32)19(2)29-25(31)15-22-16-28-11-12-35-22/h4-10,14,19,22-23,28H,11-13,15-17H2,1-3H3,(H,29,31)(H,30,32)/t19-,22?,23-/m0/s1
InChIKeyXVVDLVGBTBSOJT-LRSMGMEUSA-N
MW497.59 g/mol
LogP1.66
Rot. Bonds11

About methyl (2S)-3-(4-methyl-3-phenylmethoxyphenyl)-2-[[(2S)-2-[(2-morpholin-2-ylacetyl)amino]propanoyl]amino]propanoate

methyl (2S)-3-(4-methyl-3-phenylmethoxyphenyl)-2-[[(2S)-2-[(2-morpholin-2-ylacetyl)amino]propanoyl]amino]propanoate (PubChem CID 142800106) has the molecular formula C27H35N3O6 and a molecular weight of 497.59 g/mol. Its IUPAC name is methyl (2S)-3-(4-methyl-3-phenylmethoxyphenyl)-2-[[(2S)-2-[(2-morpholin-2-ylacetyl)amino]propanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(4-methyl-3-phenylmethoxyphenyl)-2-[[(2S)-2-[(2-morpholin-2-ylacetyl)amino]propanoyl]amino]propanoate
PubChem CID142800106
Molecular FormulaC27H35N3O6
Molecular Weight497.59 g/mol
Exact Mass497.25
IUPAC Namemethyl (2S)-3-(4-methyl-3-phenylmethoxyphenyl)-2-[[(2S)-2-[(2-morpholin-2-ylacetyl)amino]propanoyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(C)c(OCc2ccccc2)c1)NC(=O)[C@H](C)NC(=O)CC1CNCCO1
InChIInChI=1S/C27H35N3O6/c1-18-9-10-21(14-24(18)36-17-20-7-5-4-6-8-20)13-23(27(33)34-3)30-26(32)19(2)29-25(31)15-22-16-28-11-12-35-22/h4-10,14,19,22-23,28H,11-13,15-17H2,1-3H3,(H,29,31)(H,30,32)/t19-,22?,23-/m0/s1
InChIKeyXVVDLVGBTBSOJT-LRSMGMEUSA-N
XLogP1.66
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.59
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-morpholin-2-yl-N-(4-phenylbutan-2-yl)acetamide
CID 66428944
benzyl (2S,3R)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[(2-morpholin-2-ylacetyl)amino]propanoyl]amino]-3-(4-methoxyphenyl)propanoate
CID 142800056
methyl (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-phenylpropanoate
CID 70568445
(2S)-N-[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-(4-hydroxy-3-methylphenyl)-2-[[(2S)-2-[(2-morpholin-2-ylacetyl)amino]propanoyl]amino]propanamide
CID 142800087
methyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(3-iodo-4-phenylmethoxyphenyl)propanoate;hydrochloride
CID 57379504
2-morpholin-2-yl-N-(2-phenylethyl)acetamide
CID 66434342
methyl (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-phenylpropanoate
CID 11140872
methyl 3-(3,4-dimethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 18736717
methyl (2S)-2-(2-anilinopropanoylamino)-3-phenylpropanoate
CID 45379970
ethyl 2-amino-3-(4-methyl-3-phenylmethoxyphenyl)propanoate
CID 144719358
methyl (2S)-3-phenyl-2-[[2-[[(2R)-2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]propanoate
CID 10484818
methyl (2S)-2-[[(2R)-2-[[(2R)-oxan-2-yl]methoxy]propanoyl]amino]-3-phenylpropanoate
CID 95156285

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(4-methyl-3-phenylmethoxyphenyl)-2-[[(2S)-2-[(2-morpholin-2-ylacetyl)amino]propanoyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-(4-methyl-3-phenylmethoxyphenyl)-2-[[(2S)-2-[(2-morpholin-2-ylacetyl)amino]propanoyl]amino]propanoate (CID 142800106) is methyl (2S)-3-(4-methyl-3-phenylmethoxyphenyl)-2-[[(2S)-2-[(2-morpholin-2-ylacetyl)amino]propanoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-(4-methyl-3-phenylmethoxyphenyl)-2-[[(2S)-2-[(2-morpholin-2-ylacetyl)amino]propanoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-(4-methyl-3-phenylmethoxyphenyl)-2-[[(2S)-2-[(2-morpholin-2-ylacetyl)amino]propanoyl]amino]propanoate is COC(=O)[C@H](Cc1ccc(C)c(OCc2ccccc2)c1)NC(=O)[C@H](C)NC(=O)CC1CNCCO1.
What is the InChIKey of methyl (2S)-3-(4-methyl-3-phenylmethoxyphenyl)-2-[[(2S)-2-[(2-morpholin-2-ylacetyl)amino]propanoyl]amino]propanoate?
The InChIKey is XVVDLVGBTBSOJT-LRSMGMEUSA-N. The full InChI is InChI=1S/C27H35N3O6/c1-18-9-10-21(14-24(18)36-17-20-7-5-4-6-8-20)13-23(27(33)34-3)30-26(32)19(2)29-25(31)15-22-16-28-11-12-35-22/h4-10,14,19,22-23,28H,11-13,15-17H2,1-3H3,(H,29,31)(H,30,32)/t19-,22?,23-/m0/s1.
What are the key properties of methyl (2S)-3-(4-methyl-3-phenylmethoxyphenyl)-2-[[(2S)-2-[(2-morpholin-2-ylacetyl)amino]propanoyl]amino]propanoate?
methyl (2S)-3-(4-methyl-3-phenylmethoxyphenyl)-2-[[(2S)-2-[(2-morpholin-2-ylacetyl)amino]propanoyl]amino]propanoate has a molecular weight of 497.59 g/mol, XLogP of 1.66, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(4-methyl-3-phenylmethoxyphenyl)-2-[[(2S)-2-[(2-morpholin-2-ylacetyl)amino]propanoyl]amino]propanoate is sourced from PubChem (CID 142800106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).