benzyl (2S)-2-[[2,3-bis(phenylmethoxy)benzoyl]amino]-3-hydroxypropanoate

C31H29NO6 — CID 51002849

IUPACbenzyl (2S)-2-[[2,3-bis(phenylmethoxy)benzoyl]amino]-3-hydroxypropanoate
SMILESO=C(N[C@@H](CO)C(=O)OCc1ccccc1)c1cccc(OCc2ccccc2)c1OCc1ccccc1
InChIInChI=1S/C31H29NO6/c33-19-27(31(35)38-22-25-15-8-3-9-16-25)32-30(34)26-17-10-18-28(36-20-23-11-4-1-5-12-23)29(26)37-21-24-13-6-2-7-14-24/h1-18,27,33H,19-22H2,(H,32,34)/t27-/m0/s1
InChIKeySKJNHYSBEKIJSO-MHZLTWQESA-N
MW511.57 g/mol
LogP4.68
Rot. Bonds12

About benzyl (2S)-2-[[2,3-bis(phenylmethoxy)benzoyl]amino]-3-hydroxypropanoate

benzyl (2S)-2-[[2,3-bis(phenylmethoxy)benzoyl]amino]-3-hydroxypropanoate (PubChem CID 51002849) has the molecular formula C31H29NO6 and a molecular weight of 511.57 g/mol. Its IUPAC name is benzyl (2S)-2-[[2,3-bis(phenylmethoxy)benzoyl]amino]-3-hydroxypropanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[2,3-bis(phenylmethoxy)benzoyl]amino]-3-hydroxypropanoate
PubChem CID51002849
Molecular FormulaC31H29NO6
Molecular Weight511.57 g/mol
Exact Mass511.20
IUPAC Namebenzyl (2S)-2-[[2,3-bis(phenylmethoxy)benzoyl]amino]-3-hydroxypropanoate
SMILESO=C(N[C@@H](CO)C(=O)OCc1ccccc1)c1cccc(OCc2ccccc2)c1OCc1ccccc1
InChIInChI=1S/C31H29NO6/c33-19-27(31(35)38-22-25-15-8-3-9-16-25)32-30(34)26-17-10-18-28(36-20-23-11-4-1-5-12-23)29(26)37-21-24-13-6-2-7-14-24/h1-18,27,33H,19-22H2,(H,32,34)/t27-/m0/s1
InChIKeySKJNHYSBEKIJSO-MHZLTWQESA-N
XLogP4.68
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.57
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2R)-3-amino-2-[[2,3-bis(phenylmethoxy)benzoyl]amino]-3-oxopropyl]-2,3-bis(phenylmethoxy)benzamide
CID 57204258
N-[(2R)-1,4-dihydroxybutan-2-yl]-2,3-bis(phenylmethoxy)benzamide
CID 54474953
N-[(2R)-1-[2-[2-[2-[[(2R)-2-[[2,3-bis(phenylmethoxy)benzoyl]amino]-3-phenylpropanoyl]amino]ethoxy]ethoxy]ethylamino]-1-oxo-3-phenylpropan-2-yl]-2,3-bis(phenylmethoxy)benzamide
CID 46211303
N-[(1S)-1,5-dicyanopentyl]-2,3-bis(phenylmethoxy)benzamide
CID 54362909
methyl 2-[2-[2,3-bis(phenylmethoxy)benzoyl]hydrazinyl]acetate
CID 138654400
benzyl 3-hydroxy-2-(3-hydroxybutanoylamino)propanoate
CID 143560110
methyl 3-[2,3-bis(phenylmethoxy)phenyl]-3-oxopropanoate
CID 19929834
N-(5-cyano-2-pyridinyl)-2,3-bis(phenylmethoxy)benzamide
CID 69301058
benzyl 2-(ethoxycarbonylamino)-3-hydroxypropanoate;hydrate
CID 174458411
benzyl 2-[(2-methoxybenzoyl)amino]-3-(2-methoxyphenyl)-3-oxopropanoate
CID 44557800
benzyl (2S)-3-hydroxy-2-[(4-propan-2-yloxybenzoyl)amino]propanoate
CID 46201346
(2R)-2-[(2,3-dihydroxybenzoyl)amino]-3-[(2S)-2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxypropanoyl]oxypropanoic acid
CID 135397895

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[2,3-bis(phenylmethoxy)benzoyl]amino]-3-hydroxypropanoate?
The IUPAC name of benzyl (2S)-2-[[2,3-bis(phenylmethoxy)benzoyl]amino]-3-hydroxypropanoate (CID 51002849) is benzyl (2S)-2-[[2,3-bis(phenylmethoxy)benzoyl]amino]-3-hydroxypropanoate.
What is the SMILES notation for benzyl (2S)-2-[[2,3-bis(phenylmethoxy)benzoyl]amino]-3-hydroxypropanoate?
The canonical SMILES for benzyl (2S)-2-[[2,3-bis(phenylmethoxy)benzoyl]amino]-3-hydroxypropanoate is O=C(N[C@@H](CO)C(=O)OCc1ccccc1)c1cccc(OCc2ccccc2)c1OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[2,3-bis(phenylmethoxy)benzoyl]amino]-3-hydroxypropanoate?
The InChIKey is SKJNHYSBEKIJSO-MHZLTWQESA-N. The full InChI is InChI=1S/C31H29NO6/c33-19-27(31(35)38-22-25-15-8-3-9-16-25)32-30(34)26-17-10-18-28(36-20-23-11-4-1-5-12-23)29(26)37-21-24-13-6-2-7-14-24/h1-18,27,33H,19-22H2,(H,32,34)/t27-/m0/s1.
What are the key properties of benzyl (2S)-2-[[2,3-bis(phenylmethoxy)benzoyl]amino]-3-hydroxypropanoate?
benzyl (2S)-2-[[2,3-bis(phenylmethoxy)benzoyl]amino]-3-hydroxypropanoate has a molecular weight of 511.57 g/mol, XLogP of 4.68, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[2,3-bis(phenylmethoxy)benzoyl]amino]-3-hydroxypropanoate is sourced from PubChem (CID 51002849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).