(4S)-2,2,3,3,4-pentadeuterio-4-[[(3R,4S,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]pentanedioic acid

C11H19NO9 — CID 169440823

IUPAC(4S)-2,2,3,3,4-pentadeuterio-4-[[(3R,4S,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]pentanedioic acid
SMILES[2H]C([2H])(C(=O)O)C([2H])([2H])[C@]([2H])(NCC1(O)OC[C@@H](O)[C@H](O)[C@H]1O)C(=O)O
InChIInChI=1S/C11H19NO9/c13-6-3-21-11(20,9(17)8(6)16)4-12-5(10(18)19)1-2-7(14)15/h5-6,8-9,12-13,16-17,20H,1-4H2,(H,14,15)(H,18,19)/t5-,6+,8-,9+,11?/m0/s1/i1D2,2D2,5D
InChIKeyRHYOFQJYHNHREU-DNGDIIFDSA-N
MW314.30 g/mol
LogP-3.30
Rot. Bonds7

About (4S)-2,2,3,3,4-pentadeuterio-4-[[(3R,4S,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]pentanedioic acid

(4S)-2,2,3,3,4-pentadeuterio-4-[[(3R,4S,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]pentanedioic acid (PubChem CID 169440823) has the molecular formula C11H19NO9 and a molecular weight of 314.30 g/mol. Its IUPAC name is (4S)-2,2,3,3,4-pentadeuterio-4-[[(3R,4S,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]pentanedioic acid.

Molecular Properties

Compound Name(4S)-2,2,3,3,4-pentadeuterio-4-[[(3R,4S,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]pentanedioic acid
PubChem CID169440823
Molecular FormulaC11H19NO9
Molecular Weight314.30 g/mol
Exact Mass314.14
IUPAC Name(4S)-2,2,3,3,4-pentadeuterio-4-[[(3R,4S,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]pentanedioic acid
SMILES[2H]C([2H])(C(=O)O)C([2H])([2H])[C@]([2H])(NCC1(O)OC[C@@H](O)[C@H](O)[C@H]1O)C(=O)O
InChIInChI=1S/C11H19NO9/c13-6-3-21-11(20,9(17)8(6)16)4-12-5(10(18)19)1-2-7(14)15/h5-6,8-9,12-13,16-17,20H,1-4H2,(H,14,15)(H,18,19)/t5-,6+,8-,9+,11?/m0/s1/i1D2,2D2,5D
InChIKeyRHYOFQJYHNHREU-DNGDIIFDSA-N
XLogP-3.30
TPSA176.78 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.30
LogP ≤ 5-3.30
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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Related Compounds

3-methyl-2-[(2,3,4,5-tetrahydroxyoxan-2-yl)methylamino]pentanoic acid
CID 14426050
(2S)-3-phenyl-2-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]propanoic acid
CID 102229196
(2R)-3-phenyl-2-[[(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]propanoic acid
CID 71316982
(2S)-2-[[(2S,3R,4R)-2,3,4-trihydroxyoxolan-2-yl]methylamino]propanoic acid
CID 100966866
2-methyl-2-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]propanoic acid
CID 139088476
(4S,5S)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 71751872
(3S,4R,5S)-2-(hydroxymethyl)(513C)oxane-2,3,4,5-tetrol
CID 90472720
(2S,3R,4S,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 6971021
(4R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 22814148
(2S)-2-amino-6-[[(2R,3R,4R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]hexanoic acid
CID 164899510
(2R,3R,4R,5R)-2-ethyloxane-2,3,4,5-tetrol
CID 118332812
(3S,5S)-2-(aminomethyl)oxane-2,3,4,5-tetrol
CID 45357378

Frequently Asked Questions

What is the IUPAC name of (4S)-2,2,3,3,4-pentadeuterio-4-[[(3R,4S,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]pentanedioic acid?
The IUPAC name of (4S)-2,2,3,3,4-pentadeuterio-4-[[(3R,4S,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]pentanedioic acid (CID 169440823) is (4S)-2,2,3,3,4-pentadeuterio-4-[[(3R,4S,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]pentanedioic acid.
What is the SMILES notation for (4S)-2,2,3,3,4-pentadeuterio-4-[[(3R,4S,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]pentanedioic acid?
The canonical SMILES for (4S)-2,2,3,3,4-pentadeuterio-4-[[(3R,4S,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]pentanedioic acid is [2H]C([2H])(C(=O)O)C([2H])([2H])[C@]([2H])(NCC1(O)OC[C@@H](O)[C@H](O)[C@H]1O)C(=O)O.
What is the InChIKey of (4S)-2,2,3,3,4-pentadeuterio-4-[[(3R,4S,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]pentanedioic acid?
The InChIKey is RHYOFQJYHNHREU-DNGDIIFDSA-N. The full InChI is InChI=1S/C11H19NO9/c13-6-3-21-11(20,9(17)8(6)16)4-12-5(10(18)19)1-2-7(14)15/h5-6,8-9,12-13,16-17,20H,1-4H2,(H,14,15)(H,18,19)/t5-,6+,8-,9+,11?/m0/s1/i1D2,2D2,5D.
What are the key properties of (4S)-2,2,3,3,4-pentadeuterio-4-[[(3R,4S,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]pentanedioic acid?
(4S)-2,2,3,3,4-pentadeuterio-4-[[(3R,4S,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]pentanedioic acid has a molecular weight of 314.30 g/mol, XLogP of -3.30, 7 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2,2,3,3,4-pentadeuterio-4-[[(3R,4S,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]pentanedioic acid is sourced from PubChem (CID 169440823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).