(2R)-2-amino-3-(1,1,2,2,3,3-hexadeuterio-3-hydroxypropyl)sulfanylpropanoic acid

C6H13NO3S — CID 121225333

IUPAC(2R)-2-amino-3-(1,1,2,2,3,3-hexadeuterio-3-hydroxypropyl)sulfanylpropanoic acid
SMILES[2H]C([2H])(O)C([2H])([2H])C([2H])([2H])SC[C@H](N)C(=O)O
InChIInChI=1S/C6H13NO3S/c7-5(6(9)10)4-11-3-1-2-8/h5,8H,1-4,7H2,(H,9,10)/t5-/m0/s1/i1D2,2D2,3D2
InChIKeyKINWYTAUPKOPCQ-NIJZNPEASA-N
MW185.28 g/mol
LogP-0.49
Rot. Bonds6

About (2R)-2-amino-3-(1,1,2,2,3,3-hexadeuterio-3-hydroxypropyl)sulfanylpropanoic acid

(2R)-2-amino-3-(1,1,2,2,3,3-hexadeuterio-3-hydroxypropyl)sulfanylpropanoic acid (PubChem CID 121225333) has the molecular formula C6H13NO3S and a molecular weight of 185.28 g/mol. Its IUPAC name is (2R)-2-amino-3-(1,1,2,2,3,3-hexadeuterio-3-hydroxypropyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-(1,1,2,2,3,3-hexadeuterio-3-hydroxypropyl)sulfanylpropanoic acid
PubChem CID121225333
Molecular FormulaC6H13NO3S
Molecular Weight185.28 g/mol
Exact Mass185.10
IUPAC Name(2R)-2-amino-3-(1,1,2,2,3,3-hexadeuterio-3-hydroxypropyl)sulfanylpropanoic acid
SMILES[2H]C([2H])(O)C([2H])([2H])C([2H])([2H])SC[C@H](N)C(=O)O
InChIInChI=1S/C6H13NO3S/c7-5(6(9)10)4-11-3-1-2-8/h5,8H,1-4,7H2,(H,9,10)/t5-/m0/s1/i1D2,2D2,3D2
InChIKeyKINWYTAUPKOPCQ-NIJZNPEASA-N
XLogP-0.49
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.28
LogP ≤ 5-0.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-3,3,4,4-tetradeuterio-4-hydroxybutanoic acid
CID 169441451
2-amino-3-[(2S)-2-amino-3-oxobutyl]sulfanylpropanoic acid
CID 59034309
2-amino-3-(2-amino-3-oxobutyl)sulfanylpropanoic acid
CID 21345005
(2R)-2-amino-3-(diaziridin-3-ylmethylsulfanyl)propanoic acid
CID 154662210
(2S,4S)-2-amino-4-deuterio-4-hydroxybutanoic acid
CID 165359351
2-amino-3-(5-hydroxypentylsulfanyl)propanoic acid
CID 14676649
(2R)-2-amino-3-(6-hydroxyhexylsulfanyl)propanoic acid
CID 14676652
2-amino-3-(2-aminoethylsulfanyl)propanoic acid chloride
CID 5458409
(2S)-2-amino-3-(3-amino-3-oxopropyl)sulfanylpropanoic acid
CID 107772991
(2R)-2-amino-4-(hydroxymethylsulfanyl)butanoic acid
CID 87253525
(2R)-2-amino-3-(carboxymethylsulfanyl)propanoic acid;azane;hydrate
CID 71539035
(2S)-2-amino-3-(methylsulfanylmethylsulfanyl)propanoic acid
CID 15000213

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-(1,1,2,2,3,3-hexadeuterio-3-hydroxypropyl)sulfanylpropanoic acid?
The IUPAC name of (2R)-2-amino-3-(1,1,2,2,3,3-hexadeuterio-3-hydroxypropyl)sulfanylpropanoic acid (CID 121225333) is (2R)-2-amino-3-(1,1,2,2,3,3-hexadeuterio-3-hydroxypropyl)sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-amino-3-(1,1,2,2,3,3-hexadeuterio-3-hydroxypropyl)sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-amino-3-(1,1,2,2,3,3-hexadeuterio-3-hydroxypropyl)sulfanylpropanoic acid is [2H]C([2H])(O)C([2H])([2H])C([2H])([2H])SC[C@H](N)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-(1,1,2,2,3,3-hexadeuterio-3-hydroxypropyl)sulfanylpropanoic acid?
The InChIKey is KINWYTAUPKOPCQ-NIJZNPEASA-N. The full InChI is InChI=1S/C6H13NO3S/c7-5(6(9)10)4-11-3-1-2-8/h5,8H,1-4,7H2,(H,9,10)/t5-/m0/s1/i1D2,2D2,3D2.
What are the key properties of (2R)-2-amino-3-(1,1,2,2,3,3-hexadeuterio-3-hydroxypropyl)sulfanylpropanoic acid?
(2R)-2-amino-3-(1,1,2,2,3,3-hexadeuterio-3-hydroxypropyl)sulfanylpropanoic acid has a molecular weight of 185.28 g/mol, XLogP of -0.49, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-(1,1,2,2,3,3-hexadeuterio-3-hydroxypropyl)sulfanylpropanoic acid is sourced from PubChem (CID 121225333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).