benzyl (2S,3R)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[(2-morpholin-2-ylacetyl)amino]propanoyl]amino]-3-(4-methoxyphenyl)propanoate

C26H33N3O8 — CID 142800056

IUPACbenzyl (2S,3R)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[(2-morpholin-2-ylacetyl)amino]propanoyl]amino]-3-(4-methoxyphenyl)propanoate
SMILESCOc1ccc([C@@H](O)[C@H](NC(=O)[C@H](CO)NC(=O)CC2CNCCO2)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C26H33N3O8/c1-35-19-9-7-18(8-10-19)24(32)23(26(34)37-16-17-5-3-2-4-6-17)29-25(33)21(15-30)28-22(31)13-20-14-27-11-12-36-20/h2-10,20-21,23-24,27,30,32H,11-16H2,1H3,(H,28,31)(H,29,33)/t20?,21-,23-,24+/m0/s1
InChIKeyYTYSHZYVKUJEIY-KOIMGLERSA-N
MW515.56 g/mol
LogP-0.19
Rot. Bonds12

About benzyl (2S,3R)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[(2-morpholin-2-ylacetyl)amino]propanoyl]amino]-3-(4-methoxyphenyl)propanoate

benzyl (2S,3R)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[(2-morpholin-2-ylacetyl)amino]propanoyl]amino]-3-(4-methoxyphenyl)propanoate (PubChem CID 142800056) has the molecular formula C26H33N3O8 and a molecular weight of 515.56 g/mol. Its IUPAC name is benzyl (2S,3R)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[(2-morpholin-2-ylacetyl)amino]propanoyl]amino]-3-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Namebenzyl (2S,3R)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[(2-morpholin-2-ylacetyl)amino]propanoyl]amino]-3-(4-methoxyphenyl)propanoate
PubChem CID142800056
Molecular FormulaC26H33N3O8
Molecular Weight515.56 g/mol
Exact Mass515.23
IUPAC Namebenzyl (2S,3R)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[(2-morpholin-2-ylacetyl)amino]propanoyl]amino]-3-(4-methoxyphenyl)propanoate
SMILESCOc1ccc([C@@H](O)[C@H](NC(=O)[C@H](CO)NC(=O)CC2CNCCO2)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C26H33N3O8/c1-35-19-9-7-18(8-10-19)24(32)23(26(34)37-16-17-5-3-2-4-6-17)29-25(33)21(15-30)28-22(31)13-20-14-27-11-12-36-20/h2-10,20-21,23-24,27,30,32H,11-16H2,1H3,(H,28,31)(H,29,33)/t20?,21-,23-,24+/m0/s1
InChIKeyYTYSHZYVKUJEIY-KOIMGLERSA-N
XLogP-0.19
TPSA155.45 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.56
LogP ≤ 5-0.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze benzyl (2S,3R)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[(2-morpholin-2-ylacetyl)amino]propanoyl]amino]-3-(4-methoxyphenyl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(4-methoxyphenyl)propyl]-2-morpholin-2-ylacetamide
CID 66433782
2-morpholin-2-yl-N-(4-phenylbutan-2-yl)acetamide
CID 66428944
benzyl 2-morpholin-2-ylacetate
CID 66434624
methyl (2S)-3-(4-methyl-3-phenylmethoxyphenyl)-2-[[(2S)-2-[(2-morpholin-2-ylacetyl)amino]propanoyl]amino]propanoate
CID 142800106
N-benzhydryl-2-morpholin-2-ylacetamide;hydrochloride
CID 119675556
methyl 3-hydroxy-3-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]propanoate
CID 84579662
2-morpholin-2-yl-N-(4-phenylmethoxyphenyl)acetamide;hydrochloride
CID 119669321
benzyl N-[[(2R)-morpholin-2-yl]methyl]carbamate
CID 53338708
2-morpholin-2-yl-N-[1-(4-propan-2-ylphenyl)ethyl]acetamide;hydrochloride
CID 119686106
(2R)-2-[(2-morpholin-2-ylacetyl)amino]propanoic acid
CID 79036623
2-morpholin-2-yl-N-(2-phenylethyl)acetamide
CID 66434342
benzyl N-[(2S)-2,3-dihydroxy-1-(4-methoxyphenyl)propyl]carbamate
CID 126575938

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3R)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[(2-morpholin-2-ylacetyl)amino]propanoyl]amino]-3-(4-methoxyphenyl)propanoate?
The IUPAC name of benzyl (2S,3R)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[(2-morpholin-2-ylacetyl)amino]propanoyl]amino]-3-(4-methoxyphenyl)propanoate (CID 142800056) is benzyl (2S,3R)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[(2-morpholin-2-ylacetyl)amino]propanoyl]amino]-3-(4-methoxyphenyl)propanoate.
What is the SMILES notation for benzyl (2S,3R)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[(2-morpholin-2-ylacetyl)amino]propanoyl]amino]-3-(4-methoxyphenyl)propanoate?
The canonical SMILES for benzyl (2S,3R)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[(2-morpholin-2-ylacetyl)amino]propanoyl]amino]-3-(4-methoxyphenyl)propanoate is COc1ccc([C@@H](O)[C@H](NC(=O)[C@H](CO)NC(=O)CC2CNCCO2)C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl (2S,3R)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[(2-morpholin-2-ylacetyl)amino]propanoyl]amino]-3-(4-methoxyphenyl)propanoate?
The InChIKey is YTYSHZYVKUJEIY-KOIMGLERSA-N. The full InChI is InChI=1S/C26H33N3O8/c1-35-19-9-7-18(8-10-19)24(32)23(26(34)37-16-17-5-3-2-4-6-17)29-25(33)21(15-30)28-22(31)13-20-14-27-11-12-36-20/h2-10,20-21,23-24,27,30,32H,11-16H2,1H3,(H,28,31)(H,29,33)/t20?,21-,23-,24+/m0/s1.
What are the key properties of benzyl (2S,3R)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[(2-morpholin-2-ylacetyl)amino]propanoyl]amino]-3-(4-methoxyphenyl)propanoate?
benzyl (2S,3R)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[(2-morpholin-2-ylacetyl)amino]propanoyl]amino]-3-(4-methoxyphenyl)propanoate has a molecular weight of 515.56 g/mol, XLogP of -0.19, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3R)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[(2-morpholin-2-ylacetyl)amino]propanoyl]amino]-3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 142800056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).