(2S,4S)-2-amino-3,4,5,5,5-pentadeuterio-4-(113C)methylpentanoic acid

C6H13NO2 — CID 10920571

IUPAC(2S,4S)-2-amino-3,4,5,5,5-pentadeuterio-4-(113C)methylpentanoic acid
SMILES[2H]C([C@H](N)C(=O)O)[C@]([2H])([13CH3])C([2H])([2H])[2H]
InChIInChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1/i1D3,2+1,3D,4D/t3?,4-,5-
InChIKeyROHFNLRQFUQHCH-AGIYEAOTSA-N
MW137.20 g/mol
LogP0.44
Rot. Bonds4

About (2S,4S)-2-amino-3,4,5,5,5-pentadeuterio-4-(113C)methylpentanoic acid

(2S,4S)-2-amino-3,4,5,5,5-pentadeuterio-4-(113C)methylpentanoic acid (PubChem CID 10920571) has the molecular formula C6H13NO2 and a molecular weight of 137.20 g/mol. Its IUPAC name is (2S,4S)-2-amino-3,4,5,5,5-pentadeuterio-4-(113C)methylpentanoic acid.

Molecular Properties

Compound Name(2S,4S)-2-amino-3,4,5,5,5-pentadeuterio-4-(113C)methylpentanoic acid
PubChem CID10920571
Molecular FormulaC6H13NO2
Molecular Weight137.20 g/mol
Exact Mass137.13
IUPAC Name(2S,4S)-2-amino-3,4,5,5,5-pentadeuterio-4-(113C)methylpentanoic acid
SMILES[2H]C([C@H](N)C(=O)O)[C@]([2H])([13CH3])C([2H])([2H])[2H]
InChIInChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1/i1D3,2+1,3D,4D/t3?,4-,5-
InChIKeyROHFNLRQFUQHCH-AGIYEAOTSA-N
XLogP0.44
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.20
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-amino-4-deuterio-4-methylpentanoic acid
CID 71309041
(2S,3S)-2-amino-2,3,4-trideuterio-4-methyl(113C)pentanoic acid
CID 25241075
2-amino-4,4,5,5,5-pentadeuteriopentanoic acid
CID 171036198
(2S)-2-amino-2,3,3,3-tetradeuterio(1,2,3-13C3)propanoic acid
CID 117059701
(2S)-2-amino-4,4-dideuteriopentanoic acid
CID 158119315
(2S)-2-(15N)azanyl-4-methyl(213C)pentanoic acid
CID 71309151
2-amino-3-deuteriobutanedioic acid
CID 119075971
(2S,3S,4S)-2-(15N)azanyl-3,4-dideuterio-3-(trideuterio(112C)methyl)(1,2,3-13C3)pentanoic acid
CID 158059410
(2S)-2-amino-5,5,5-trideuterio-4,4-dimethylpentanoic acid
CID 162641870
(2R)-2-amino-5-methylhexanoic acid
CID 40537121
2-amino-4-hydroxypentanoic acid
CID 14021586
2-amino-4-methylpentanoic acid;chromium
CID 88640601

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-amino-3,4,5,5,5-pentadeuterio-4-(113C)methylpentanoic acid?
The IUPAC name of (2S,4S)-2-amino-3,4,5,5,5-pentadeuterio-4-(113C)methylpentanoic acid (CID 10920571) is (2S,4S)-2-amino-3,4,5,5,5-pentadeuterio-4-(113C)methylpentanoic acid.
What is the SMILES notation for (2S,4S)-2-amino-3,4,5,5,5-pentadeuterio-4-(113C)methylpentanoic acid?
The canonical SMILES for (2S,4S)-2-amino-3,4,5,5,5-pentadeuterio-4-(113C)methylpentanoic acid is [2H]C([C@H](N)C(=O)O)[C@]([2H])([13CH3])C([2H])([2H])[2H].
What is the InChIKey of (2S,4S)-2-amino-3,4,5,5,5-pentadeuterio-4-(113C)methylpentanoic acid?
The InChIKey is ROHFNLRQFUQHCH-AGIYEAOTSA-N. The full InChI is InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1/i1D3,2+1,3D,4D/t3?,4-,5-.
What are the key properties of (2S,4S)-2-amino-3,4,5,5,5-pentadeuterio-4-(113C)methylpentanoic acid?
(2S,4S)-2-amino-3,4,5,5,5-pentadeuterio-4-(113C)methylpentanoic acid has a molecular weight of 137.20 g/mol, XLogP of 0.44, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-amino-3,4,5,5,5-pentadeuterio-4-(113C)methylpentanoic acid is sourced from PubChem (CID 10920571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).