(2S,3S)-2,3-bis(2,3,4,5,6-pentadeuteriophenyl)butanedioic acid

C16H14O4 — CID 171381899

IUPAC(2S,3S)-2,3-bis(2,3,4,5,6-pentadeuteriophenyl)butanedioic acid
SMILES[2H]c1c([2H])c([2H])c([C@@H](C(=O)O)[C@H](C(=O)O)c2c([2H])c([2H])c([2H])c([2H])c2[2H])c([2H])c1[2H]
InChIInChI=1S/C16H14O4/c17-15(18)13(11-7-3-1-4-8-11)14(16(19)20)12-9-5-2-6-10-12/h1-10,13-14H,(H,17,18)(H,19,20)/t13-,14-/m1/s1/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D
InChIKeyPVXCQHHWNDJIJP-RHNMDOTLSA-N
MW280.35 g/mol
LogP2.72
Rot. Bonds5

About (2S,3S)-2,3-bis(2,3,4,5,6-pentadeuteriophenyl)butanedioic acid

(2S,3S)-2,3-bis(2,3,4,5,6-pentadeuteriophenyl)butanedioic acid (PubChem CID 171381899) has the molecular formula C16H14O4 and a molecular weight of 280.35 g/mol. Its IUPAC name is (2S,3S)-2,3-bis(2,3,4,5,6-pentadeuteriophenyl)butanedioic acid.

Molecular Properties

Compound Name(2S,3S)-2,3-bis(2,3,4,5,6-pentadeuteriophenyl)butanedioic acid
PubChem CID171381899
Molecular FormulaC16H14O4
Molecular Weight280.35 g/mol
Exact Mass280.15
IUPAC Name(2S,3S)-2,3-bis(2,3,4,5,6-pentadeuteriophenyl)butanedioic acid
SMILES[2H]c1c([2H])c([2H])c([C@@H](C(=O)O)[C@H](C(=O)O)c2c([2H])c([2H])c([2H])c([2H])c2[2H])c([2H])c1[2H]
InChIInChI=1S/C16H14O4/c17-15(18)13(11-7-3-1-4-8-11)14(16(19)20)12-9-5-2-6-10-12/h1-10,13-14H,(H,17,18)(H,19,20)/t13-,14-/m1/s1/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D
InChIKeyPVXCQHHWNDJIJP-RHNMDOTLSA-N
XLogP2.72
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-amino-2-(2,3,4,5,6-pentadeuteriophenyl)acetic acid
CID 71751620
2,3,4,5-tetradeuteriobenzoic acid
CID 87130474
(R)-(2,3,4,5,6-pentadeuteriophenyl)-phenylmethanol
CID 10261907
2-amino-3,4,5,6-tetradeuteriobenzoic acid;hydrochloride
CID 76973651
2-carbamoyl-3,4,5,6-tetradeuteriobenzoic acid
CID 76974611
1-(1-bromoethyl)-2,3,4,5,6-pentadeuteriobenzene
CID 131862817
(E)-3-(2,3,4,5,6-pentadeuteriophenyl)(2,3-13C2)prop-2-enoic acid
CID 102009729
2,3-bis(dimethylamino)-1,4-bis(2,3,4,5,6-pentadeuteriophenyl)butane-1,4-dione
CID 10854213
3,4,5,6-tetradeuteriobenzene-1,2-dicarboxamide
CID 46894775
[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl] 2-phenylpropanoate
CID 101095901
(2R)-3-methyl-2-phenylbutanoic acid
CID 7290444
2-bromo-3-phenylbutanedioic acid
CID 18967008

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2,3-bis(2,3,4,5,6-pentadeuteriophenyl)butanedioic acid?
The IUPAC name of (2S,3S)-2,3-bis(2,3,4,5,6-pentadeuteriophenyl)butanedioic acid (CID 171381899) is (2S,3S)-2,3-bis(2,3,4,5,6-pentadeuteriophenyl)butanedioic acid.
What is the SMILES notation for (2S,3S)-2,3-bis(2,3,4,5,6-pentadeuteriophenyl)butanedioic acid?
The canonical SMILES for (2S,3S)-2,3-bis(2,3,4,5,6-pentadeuteriophenyl)butanedioic acid is [2H]c1c([2H])c([2H])c([C@@H](C(=O)O)[C@H](C(=O)O)c2c([2H])c([2H])c([2H])c([2H])c2[2H])c([2H])c1[2H].
What is the InChIKey of (2S,3S)-2,3-bis(2,3,4,5,6-pentadeuteriophenyl)butanedioic acid?
The InChIKey is PVXCQHHWNDJIJP-RHNMDOTLSA-N. The full InChI is InChI=1S/C16H14O4/c17-15(18)13(11-7-3-1-4-8-11)14(16(19)20)12-9-5-2-6-10-12/h1-10,13-14H,(H,17,18)(H,19,20)/t13-,14-/m1/s1/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D.
What are the key properties of (2S,3S)-2,3-bis(2,3,4,5,6-pentadeuteriophenyl)butanedioic acid?
(2S,3S)-2,3-bis(2,3,4,5,6-pentadeuteriophenyl)butanedioic acid has a molecular weight of 280.35 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2,3-bis(2,3,4,5,6-pentadeuteriophenyl)butanedioic acid is sourced from PubChem (CID 171381899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).