(2S)-3-methyl-2-[(1,1,2,2-tetradeuterio-2-hydroxyethyl)amino]butanoic acid

C7H15NO3 — CID 131667803

IUPAC(2S)-3-methyl-2-[(1,1,2,2-tetradeuterio-2-hydroxyethyl)amino]butanoic acid
SMILES[2H]C([2H])(O)C([2H])([2H])N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C7H15NO3/c1-5(2)6(7(10)11)8-3-4-9/h5-6,8-9H,3-4H2,1-2H3,(H,10,11)/t6-/m0/s1/i3D2,4D2
InChIKeyAJNYQRXDVGKEIT-VLWZFCPZSA-N
MW165.23 g/mol
LogP-0.32
Rot. Bonds5

About (2S)-3-methyl-2-[(1,1,2,2-tetradeuterio-2-hydroxyethyl)amino]butanoic acid

(2S)-3-methyl-2-[(1,1,2,2-tetradeuterio-2-hydroxyethyl)amino]butanoic acid (PubChem CID 131667803) has the molecular formula C7H15NO3 and a molecular weight of 165.23 g/mol. Its IUPAC name is (2S)-3-methyl-2-[(1,1,2,2-tetradeuterio-2-hydroxyethyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[(1,1,2,2-tetradeuterio-2-hydroxyethyl)amino]butanoic acid
PubChem CID131667803
Molecular FormulaC7H15NO3
Molecular Weight165.23 g/mol
Exact Mass165.13
IUPAC Name(2S)-3-methyl-2-[(1,1,2,2-tetradeuterio-2-hydroxyethyl)amino]butanoic acid
SMILES[2H]C([2H])(O)C([2H])([2H])N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C7H15NO3/c1-5(2)6(7(10)11)8-3-4-9/h5-6,8-9H,3-4H2,1-2H3,(H,10,11)/t6-/m0/s1/i3D2,4D2
InChIKeyAJNYQRXDVGKEIT-VLWZFCPZSA-N
XLogP-0.32
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.23
LogP ≤ 5-0.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-3-methyl-2-[(3-methyl-2-propan-2-ylbutyl)amino]butanoic acid
CID 122124273
2-(2-hydroxypropylamino)-3-methylbutanoic acid
CID 21121256
(2S)-2-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoic acid
CID 58703522
(2S)-2-(2,3-dihydroxypropylamino)-3-methylbutanoic acid
CID 54486502
(2S)-2-(2-aminoethylamino)-3-methylbutanoic acid
CID 45082351
2-[[2-(azetidin-1-yl)-2-oxoethyl]amino]-3-methylbutanoic acid
CID 43468727
2-[(2-ethyl-4-hydroxybutyl)amino]-3-methylbutanoic acid
CID 103259023
2-[(4-hydroxy-2,2-dimethylbutyl)amino]-3-methylbutanoic acid
CID 106149098
2-[[2-(dimethylamino)-2-oxoethyl]amino]-3-methylbutanoic acid
CID 43468179
3-methyl-2-(2,2,2-trifluoroethylamino)butanoic acid;hydrochloride
CID 138109921
3-methyl-2-(3-oxopropylamino)butanoic acid
CID 59132005
2-(butan-2-ylamino)-3-methylbutanoic acid
CID 12837669

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[(1,1,2,2-tetradeuterio-2-hydroxyethyl)amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[(1,1,2,2-tetradeuterio-2-hydroxyethyl)amino]butanoic acid (CID 131667803) is (2S)-3-methyl-2-[(1,1,2,2-tetradeuterio-2-hydroxyethyl)amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[(1,1,2,2-tetradeuterio-2-hydroxyethyl)amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[(1,1,2,2-tetradeuterio-2-hydroxyethyl)amino]butanoic acid is [2H]C([2H])(O)C([2H])([2H])N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-3-methyl-2-[(1,1,2,2-tetradeuterio-2-hydroxyethyl)amino]butanoic acid?
The InChIKey is AJNYQRXDVGKEIT-VLWZFCPZSA-N. The full InChI is InChI=1S/C7H15NO3/c1-5(2)6(7(10)11)8-3-4-9/h5-6,8-9H,3-4H2,1-2H3,(H,10,11)/t6-/m0/s1/i3D2,4D2.
What are the key properties of (2S)-3-methyl-2-[(1,1,2,2-tetradeuterio-2-hydroxyethyl)amino]butanoic acid?
(2S)-3-methyl-2-[(1,1,2,2-tetradeuterio-2-hydroxyethyl)amino]butanoic acid has a molecular weight of 165.23 g/mol, XLogP of -0.32, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[(1,1,2,2-tetradeuterio-2-hydroxyethyl)amino]butanoic acid is sourced from PubChem (CID 131667803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).