(3S,4S)-3-ethoxycarbonyl-4-phenylmethoxycarbonylhexanedioic acid

C17H20O8 — CID 130401923

IUPAC(3S,4S)-3-ethoxycarbonyl-4-phenylmethoxycarbonylhexanedioic acid
SMILESCCOC(=O)[C@@H](CC(=O)O)[C@H](CC(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C17H20O8/c1-2-24-16(22)12(8-14(18)19)13(9-15(20)21)17(23)25-10-11-6-4-3-5-7-11/h3-7,12-13H,2,8-10H2,1H3,(H,18,19)(H,20,21)/t12-,13-/m0/s1
InChIKeyCZCMJQNZDUZURO-STQMWFEESA-N
MW352.34 g/mol
LogP1.47
Rot. Bonds10

About (3S,4S)-3-ethoxycarbonyl-4-phenylmethoxycarbonylhexanedioic acid

(3S,4S)-3-ethoxycarbonyl-4-phenylmethoxycarbonylhexanedioic acid (PubChem CID 130401923) has the molecular formula C17H20O8 and a molecular weight of 352.34 g/mol. Its IUPAC name is (3S,4S)-3-ethoxycarbonyl-4-phenylmethoxycarbonylhexanedioic acid.

Molecular Properties

Compound Name(3S,4S)-3-ethoxycarbonyl-4-phenylmethoxycarbonylhexanedioic acid
PubChem CID130401923
Molecular FormulaC17H20O8
Molecular Weight352.34 g/mol
Exact Mass352.12
IUPAC Name(3S,4S)-3-ethoxycarbonyl-4-phenylmethoxycarbonylhexanedioic acid
SMILESCCOC(=O)[C@@H](CC(=O)O)[C@H](CC(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C17H20O8/c1-2-24-16(22)12(8-14(18)19)13(9-15(20)21)17(23)25-10-11-6-4-3-5-7-11/h3-7,12-13H,2,8-10H2,1H3,(H,18,19)(H,20,21)/t12-,13-/m0/s1
InChIKeyCZCMJQNZDUZURO-STQMWFEESA-N
XLogP1.47
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S,4S)-3-ethoxycarbonyl-4-phenylmethoxycarbonylhexanedioic 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

3-O-benzyl 1-O-ethyl 2-ethylpropanedioate
CID 57182542
1-O,1-O-dibenzyl 2-O-ethyl ethane-1,1,2-tricarboxylate
CID 130210104
4-O-benzyl 1-O-ethyl (2S)-2-hydroxybutanedioate
CID 102323442
3-hydroxy-4-oxo-4-phenylmethoxybutanoic acid
CID 14585849
4-oxo-4-phenylmethoxy-3-phenylmethoxycarbonylbutanoic acid
CID 23598271
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
(3R)-3-benzyl-4-ethoxy-4-oxobutanoic acid
CID 15021598
[(2R)-1-oxo-1-phenylmethoxypentan-2-yl]azanium
CID 7350020
3-O-benzyl 1-O-ethyl 2-(3-oxobutyl)propanedioate
CID 70677212
diethyl (2S)-2-(phenylmethoxycarbonylamino)butanedioate
CID 10871014
ethyl 2-chloro-2-(phenylmethoxycarbonylamino)acetate
CID 14991414
3-O-benzyl 1-O-ethyl 2,2-dipropylpropanedioate
CID 175178749

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-ethoxycarbonyl-4-phenylmethoxycarbonylhexanedioic acid?
The IUPAC name of (3S,4S)-3-ethoxycarbonyl-4-phenylmethoxycarbonylhexanedioic acid (CID 130401923) is (3S,4S)-3-ethoxycarbonyl-4-phenylmethoxycarbonylhexanedioic acid.
What is the SMILES notation for (3S,4S)-3-ethoxycarbonyl-4-phenylmethoxycarbonylhexanedioic acid?
The canonical SMILES for (3S,4S)-3-ethoxycarbonyl-4-phenylmethoxycarbonylhexanedioic acid is CCOC(=O)[C@@H](CC(=O)O)[C@H](CC(=O)O)C(=O)OCc1ccccc1.
What is the InChIKey of (3S,4S)-3-ethoxycarbonyl-4-phenylmethoxycarbonylhexanedioic acid?
The InChIKey is CZCMJQNZDUZURO-STQMWFEESA-N. The full InChI is InChI=1S/C17H20O8/c1-2-24-16(22)12(8-14(18)19)13(9-15(20)21)17(23)25-10-11-6-4-3-5-7-11/h3-7,12-13H,2,8-10H2,1H3,(H,18,19)(H,20,21)/t12-,13-/m0/s1.
What are the key properties of (3S,4S)-3-ethoxycarbonyl-4-phenylmethoxycarbonylhexanedioic acid?
(3S,4S)-3-ethoxycarbonyl-4-phenylmethoxycarbonylhexanedioic acid has a molecular weight of 352.34 g/mol, XLogP of 1.47, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-ethoxycarbonyl-4-phenylmethoxycarbonylhexanedioic acid is sourced from PubChem (CID 130401923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).