(2S)-4,4-difluoro-4-[(2S,3R,4S,5S,6R)-3-(methoxymethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-(phenylmethoxycarbonylamino)butanoic acid

C41H45F2NO10 — CID 57410589

IUPAC(2S)-4,4-difluoro-4-[(2S,3R,4S,5S,6R)-3-(methoxymethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-(phenylmethoxycarbonylamino)butanoic acid
SMILESCOCO[C@@H]1[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@@H]1C(F)(F)C[C@H](NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C41H45F2NO10/c1-48-28-53-37-36(51-25-31-18-10-4-11-19-31)35(50-24-30-16-8-3-9-17-30)34(27-49-23-29-14-6-2-7-15-29)54-38(37)41(42,43)22-33(39(45)46)44-40(47)52-26-32-20-12-5-13-21-32/h2-21,33-38H,22-28H2,1H3,(H,44,47)(H,45,46)/t33-,34+,35-,36-,37+,38-/m0/s1
InChIKeyYTRAXNIOCFJKLT-PHDGMBCWSA-N
MW749.80 g/mol
LogP6.54
Rot. Bonds20

About (2S)-4,4-difluoro-4-[(2S,3R,4S,5S,6R)-3-(methoxymethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-(phenylmethoxycarbonylamino)butanoic acid

(2S)-4,4-difluoro-4-[(2S,3R,4S,5S,6R)-3-(methoxymethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-(phenylmethoxycarbonylamino)butanoic acid (PubChem CID 57410589) has the molecular formula C41H45F2NO10 and a molecular weight of 749.80 g/mol. Its IUPAC name is (2S)-4,4-difluoro-4-[(2S,3R,4S,5S,6R)-3-(methoxymethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-(phenylmethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4,4-difluoro-4-[(2S,3R,4S,5S,6R)-3-(methoxymethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-(phenylmethoxycarbonylamino)butanoic acid
PubChem CID57410589
Molecular FormulaC41H45F2NO10
Molecular Weight749.80 g/mol
Exact Mass749.30
IUPAC Name(2S)-4,4-difluoro-4-[(2S,3R,4S,5S,6R)-3-(methoxymethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-(phenylmethoxycarbonylamino)butanoic acid
SMILESCOCO[C@@H]1[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@@H]1C(F)(F)C[C@H](NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C41H45F2NO10/c1-48-28-53-37-36(51-25-31-18-10-4-11-19-31)35(50-24-30-16-8-3-9-17-30)34(27-49-23-29-14-6-2-7-15-29)54-38(37)41(42,43)22-33(39(45)46)44-40(47)52-26-32-20-12-5-13-21-32/h2-21,33-38H,22-28H2,1H3,(H,44,47)(H,45,46)/t33-,34+,35-,36-,37+,38-/m0/s1
InChIKeyYTRAXNIOCFJKLT-PHDGMBCWSA-N
XLogP6.54
TPSA131.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.80
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2S)-4,4-difluoro-4-[(2S,3R,4S,5S,6R)-3-(methoxymethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-(phenylmethoxycarbonylamino)butanoic 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

4,4-difluoro-4-[(2S,3R,4R,5S,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-(phenylmethoxycarbonylamino)butanoic acid
CID 57410838
ethyl 4,4-difluoro-2-(phenylmethoxycarbonylamino)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate
CID 57410113
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoic acid
CID 10604949
methyl 3-(phenylmethoxycarbonylamino)-5-[(2R,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentanoate
CID 102245685
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentanoic acid
CID 11104600
S-phenyl (2S)-2-(phenylmethoxycarbonylamino)-3-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropanethioate
CID 102327333
benzyl (2S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(phenylmethoxycarbonylamino)propanoate
CID 15010876
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentanoate
CID 134839157
O-phenyl (2R,3R,4S,5R,6R)-3-(methoxymethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbothioate
CID 10963137
methyl (2S)-2-(phenylmethoxycarbonylamino)-3-[2-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-1H-indol-3-yl]propanoate
CID 11650860
methyl (2S)-2-(phenylmethoxycarbonylamino)-3-[2-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-1H-indol-3-yl]propanoate
CID 11182087
1,1-difluoro-2-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propan-2-ol
CID 71513608

Frequently Asked Questions

What is the IUPAC name of (2S)-4,4-difluoro-4-[(2S,3R,4S,5S,6R)-3-(methoxymethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-(phenylmethoxycarbonylamino)butanoic acid?
The IUPAC name of (2S)-4,4-difluoro-4-[(2S,3R,4S,5S,6R)-3-(methoxymethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-(phenylmethoxycarbonylamino)butanoic acid (CID 57410589) is (2S)-4,4-difluoro-4-[(2S,3R,4S,5S,6R)-3-(methoxymethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-(phenylmethoxycarbonylamino)butanoic acid.
What is the SMILES notation for (2S)-4,4-difluoro-4-[(2S,3R,4S,5S,6R)-3-(methoxymethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-(phenylmethoxycarbonylamino)butanoic acid?
The canonical SMILES for (2S)-4,4-difluoro-4-[(2S,3R,4S,5S,6R)-3-(methoxymethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-(phenylmethoxycarbonylamino)butanoic acid is COCO[C@@H]1[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@@H]1C(F)(F)C[C@H](NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-4,4-difluoro-4-[(2S,3R,4S,5S,6R)-3-(methoxymethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-(phenylmethoxycarbonylamino)butanoic acid?
The InChIKey is YTRAXNIOCFJKLT-PHDGMBCWSA-N. The full InChI is InChI=1S/C41H45F2NO10/c1-48-28-53-37-36(51-25-31-18-10-4-11-19-31)35(50-24-30-16-8-3-9-17-30)34(27-49-23-29-14-6-2-7-15-29)54-38(37)41(42,43)22-33(39(45)46)44-40(47)52-26-32-20-12-5-13-21-32/h2-21,33-38H,22-28H2,1H3,(H,44,47)(H,45,46)/t33-,34+,35-,36-,37+,38-/m0/s1.
What are the key properties of (2S)-4,4-difluoro-4-[(2S,3R,4S,5S,6R)-3-(methoxymethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-(phenylmethoxycarbonylamino)butanoic acid?
(2S)-4,4-difluoro-4-[(2S,3R,4S,5S,6R)-3-(methoxymethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-(phenylmethoxycarbonylamino)butanoic acid has a molecular weight of 749.80 g/mol, XLogP of 6.54, 20 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4,4-difluoro-4-[(2S,3R,4S,5S,6R)-3-(methoxymethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-(phenylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 57410589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).