ethyl (2S)-2-amino-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxypropanoate;oxalic acid

C27H29NO9 — CID 70351528

IUPACethyl (2S)-2-amino-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxypropanoate;oxalic acid
SMILESCCOC(=O)[C@@H](N)C(O)c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1.O=C(O)C(=O)O
InChIInChI=1S/C25H27NO5.C2H2O4/c1-2-29-25(28)23(26)24(27)20-13-14-21(30-16-18-9-5-3-6-10-18)22(15-20)31-17-19-11-7-4-8-12-19;3-1(4)2(5)6/h3-15,23-24,27H,2,16-17,26H2,1H3;(H,3,4)(H,5,6)/t23-,24?;/m0./s1
InChIKeyUJGJIGCGMFOYSN-APOTVMFESA-N
MW511.53 g/mol
LogP2.92
Rot. Bonds10

About ethyl (2S)-2-amino-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxypropanoate;oxalic acid

ethyl (2S)-2-amino-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxypropanoate;oxalic acid (PubChem CID 70351528) has the molecular formula C27H29NO9 and a molecular weight of 511.53 g/mol. Its IUPAC name is ethyl (2S)-2-amino-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxypropanoate;oxalic acid.

Molecular Properties

Compound Nameethyl (2S)-2-amino-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxypropanoate;oxalic acid
PubChem CID70351528
Molecular FormulaC27H29NO9
Molecular Weight511.53 g/mol
Exact Mass511.18
IUPAC Nameethyl (2S)-2-amino-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxypropanoate;oxalic acid
SMILESCCOC(=O)[C@@H](N)C(O)c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1.O=C(O)C(=O)O
InChIInChI=1S/C25H27NO5.C2H2O4/c1-2-29-25(28)23(26)24(27)20-13-14-21(30-16-18-9-5-3-6-10-18)22(15-20)31-17-19-11-7-4-8-12-19;3-1(4)2(5)6/h3-15,23-24,27H,2,16-17,26H2,1H3;(H,3,4)(H,5,6)/t23-,24?;/m0./s1
InChIKeyUJGJIGCGMFOYSN-APOTVMFESA-N
XLogP2.92
TPSA165.61 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.53
LogP ≤ 52.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxypropanoic acid
CID 70401187
ethyl 3-(3-ethoxy-4-phenylmethoxyphenyl)-2,3-dihydroxypropanoate
CID 171867271
3-amino-3-(3-ethoxy-4-phenylmethoxyphenyl)propanoic acid
CID 16642004
ethyl (3R)-3-amino-3-(4-methoxy-3-phenylmethoxyphenyl)propanoate
CID 171213027
methyl (2S,3S)-2-amino-3-(3-chloro-4-phenylmethoxyphenyl)-3-hydroxypropanoate
CID 11256154
ethyl (2R,3S)-2-amino-3-hydroxy-3-phenylpropanoate
CID 759476
(1S,2R)-1-amino-1-(3-ethoxy-4-phenylmethoxyphenyl)propan-2-ol;hydrochloride
CID 171269893
(2S)-2-amino-2-(3-ethoxy-4-phenylmethoxyphenyl)ethanol
CID 66515702
(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)propan-1-amine;hydrochloride
CID 171210406
ethyl (2S,3S)-2-amino-3-hydroxy-3-phenylpropanoate;hydrochloride
CID 166438818
ethyl 2-amino-3-hydroxy-3-phenylpropanoate;hydrochloride
CID 12748096
methyl (2S)-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 67862955

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-amino-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxypropanoate;oxalic acid?
The IUPAC name of ethyl (2S)-2-amino-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxypropanoate;oxalic acid (CID 70351528) is ethyl (2S)-2-amino-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxypropanoate;oxalic acid.
What is the SMILES notation for ethyl (2S)-2-amino-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxypropanoate;oxalic acid?
The canonical SMILES for ethyl (2S)-2-amino-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxypropanoate;oxalic acid is CCOC(=O)[C@@H](N)C(O)c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1.O=C(O)C(=O)O.
What is the InChIKey of ethyl (2S)-2-amino-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxypropanoate;oxalic acid?
The InChIKey is UJGJIGCGMFOYSN-APOTVMFESA-N. The full InChI is InChI=1S/C25H27NO5.C2H2O4/c1-2-29-25(28)23(26)24(27)20-13-14-21(30-16-18-9-5-3-6-10-18)22(15-20)31-17-19-11-7-4-8-12-19;3-1(4)2(5)6/h3-15,23-24,27H,2,16-17,26H2,1H3;(H,3,4)(H,5,6)/t23-,24?;/m0./s1.
What are the key properties of ethyl (2S)-2-amino-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxypropanoate;oxalic acid?
ethyl (2S)-2-amino-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxypropanoate;oxalic acid has a molecular weight of 511.53 g/mol, XLogP of 2.92, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-amino-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxypropanoate;oxalic acid is sourced from PubChem (CID 70351528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).