(2R,3S)-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoic acid

C31H29NO7 — CID 13036356

IUPAC(2R,3S)-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(N[C@@H](C(=O)O)[C@@H](O)c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1)OCc1ccccc1
InChIInChI=1S/C31H29NO7/c33-29(28(30(34)35)32-31(36)39-21-24-14-8-3-9-15-24)25-16-17-26(37-19-22-10-4-1-5-11-22)27(18-25)38-20-23-12-6-2-7-13-23/h1-18,28-29,33H,19-21H2,(H,32,36)(H,34,35)/t28-,29+/m1/s1
InChIKeyUZSWWARXWANMBV-WDYNHAJCSA-N
MW527.57 g/mol
LogP5.26
Rot. Bonds12

About (2R,3S)-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoic acid

(2R,3S)-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 13036356) has the molecular formula C31H29NO7 and a molecular weight of 527.57 g/mol. Its IUPAC name is (2R,3S)-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(2R,3S)-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID13036356
Molecular FormulaC31H29NO7
Molecular Weight527.57 g/mol
Exact Mass527.19
IUPAC Name(2R,3S)-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(N[C@@H](C(=O)O)[C@@H](O)c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1)OCc1ccccc1
InChIInChI=1S/C31H29NO7/c33-29(28(30(34)35)32-31(36)39-21-24-14-8-3-9-15-24)25-16-17-26(37-19-22-10-4-1-5-11-22)27(18-25)38-20-23-12-6-2-7-13-23/h1-18,28-29,33H,19-21H2,(H,32,36)(H,34,35)/t28-,29+/m1/s1
InChIKeyUZSWWARXWANMBV-WDYNHAJCSA-N
XLogP5.26
TPSA114.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.57
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R,3S)-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoic acid 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

methyl (2S)-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 67862955
2-amino-1,1-diphenylpropan-1-ol;(2R)-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoic acid
CID 70052608
(2S)-2-benzamido-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxypropanoic acid
CID 54568424
(2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 101062090
(2R)-2-amino-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxypropanoic acid
CID 70401187
(2S,3R)-3-(3-chloro-4-phenylmethoxyphenyl)-3-hydroxy-2-(prop-2-enoxycarbonylamino)propanoic acid
CID 11429645
methyl 3-(3,4-dimethoxyphenyl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 73319978
(2R,3R)-3-(6-fluoro-3-pyridinyl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoic acid
CID 125457923
3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxypropanoic acid
CID 142645838
methyl (2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 100937559
benzyl N-[(1S,2R)-1-hydroxy-3-oxo-1-phenylbutan-2-yl]carbamate
CID 134974281
benzyl N-[(2R)-1-hydroxy-3-methyl-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate
CID 11750488

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of (2R,3S)-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoic acid (CID 13036356) is (2R,3S)-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for (2R,3S)-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for (2R,3S)-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoic acid is O=C(N[C@@H](C(=O)O)[C@@H](O)c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1)OCc1ccccc1.
What is the InChIKey of (2R,3S)-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is UZSWWARXWANMBV-WDYNHAJCSA-N. The full InChI is InChI=1S/C31H29NO7/c33-29(28(30(34)35)32-31(36)39-21-24-14-8-3-9-15-24)25-16-17-26(37-19-22-10-4-1-5-11-22)27(18-25)38-20-23-12-6-2-7-13-23/h1-18,28-29,33H,19-21H2,(H,32,36)(H,34,35)/t28-,29+/m1/s1.
What are the key properties of (2R,3S)-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoic acid?
(2R,3S)-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 527.57 g/mol, XLogP of 5.26, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 13036356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).