(2S,3S)-4-(dimethylamino)-4-oxo-2,3-bis(phenylmethoxy)butanoic acid

C20H23NO5 — CID 66681390

IUPAC(2S,3S)-4-(dimethylamino)-4-oxo-2,3-bis(phenylmethoxy)butanoic acid
SMILESCN(C)C(=O)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)C(=O)O
InChIInChI=1S/C20H23NO5/c1-21(2)19(22)17(25-13-15-9-5-3-6-10-15)18(20(23)24)26-14-16-11-7-4-8-12-16/h3-12,17-18H,13-14H2,1-2H3,(H,23,24)/t17-,18-/m0/s1
InChIKeyAQRZZHHUPXXFCN-ROUUACIJSA-N
MW357.41 g/mol
LogP2.33
Rot. Bonds9

About (2S,3S)-4-(dimethylamino)-4-oxo-2,3-bis(phenylmethoxy)butanoic acid

(2S,3S)-4-(dimethylamino)-4-oxo-2,3-bis(phenylmethoxy)butanoic acid (PubChem CID 66681390) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is (2S,3S)-4-(dimethylamino)-4-oxo-2,3-bis(phenylmethoxy)butanoic acid.

Molecular Properties

Compound Name(2S,3S)-4-(dimethylamino)-4-oxo-2,3-bis(phenylmethoxy)butanoic acid
PubChem CID66681390
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Name(2S,3S)-4-(dimethylamino)-4-oxo-2,3-bis(phenylmethoxy)butanoic acid
SMILESCN(C)C(=O)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)C(=O)O
InChIInChI=1S/C20H23NO5/c1-21(2)19(22)17(25-13-15-9-5-3-6-10-15)18(20(23)24)26-14-16-11-7-4-8-12-16/h3-12,17-18H,13-14H2,1-2H3,(H,23,24)/t17-,18-/m0/s1
InChIKeyAQRZZHHUPXXFCN-ROUUACIJSA-N
XLogP2.33
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-4-(dimethylamino)-4-oxo-2,3-bis(phenylmethoxy)butanoic acid?
The IUPAC name of (2S,3S)-4-(dimethylamino)-4-oxo-2,3-bis(phenylmethoxy)butanoic acid (CID 66681390) is (2S,3S)-4-(dimethylamino)-4-oxo-2,3-bis(phenylmethoxy)butanoic acid.
What is the SMILES notation for (2S,3S)-4-(dimethylamino)-4-oxo-2,3-bis(phenylmethoxy)butanoic acid?
The canonical SMILES for (2S,3S)-4-(dimethylamino)-4-oxo-2,3-bis(phenylmethoxy)butanoic acid is CN(C)C(=O)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)C(=O)O.
What is the InChIKey of (2S,3S)-4-(dimethylamino)-4-oxo-2,3-bis(phenylmethoxy)butanoic acid?
The InChIKey is AQRZZHHUPXXFCN-ROUUACIJSA-N. The full InChI is InChI=1S/C20H23NO5/c1-21(2)19(22)17(25-13-15-9-5-3-6-10-15)18(20(23)24)26-14-16-11-7-4-8-12-16/h3-12,17-18H,13-14H2,1-2H3,(H,23,24)/t17-,18-/m0/s1.
What are the key properties of (2S,3S)-4-(dimethylamino)-4-oxo-2,3-bis(phenylmethoxy)butanoic acid?
(2S,3S)-4-(dimethylamino)-4-oxo-2,3-bis(phenylmethoxy)butanoic acid has a molecular weight of 357.41 g/mol, XLogP of 2.33, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-4-(dimethylamino)-4-oxo-2,3-bis(phenylmethoxy)butanoic acid is sourced from PubChem (CID 66681390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).