(2S)-3-methyl-2-(2,3,4-trihydroxybutylamino)butanoic acid

C9H19NO5 — CID 53485386

IUPAC(2S)-3-methyl-2-(2,3,4-trihydroxybutylamino)butanoic acid
SMILESCC(C)[C@H](NCC(O)C(O)CO)C(=O)O
InChIInChI=1S/C9H19NO5/c1-5(2)8(9(14)15)10-3-6(12)7(13)4-11/h5-8,10-13H,3-4H2,1-2H3,(H,14,15)/t6?,7?,8-/m0/s1
InChIKeyRDRWAVXWDDQLBN-RRQHEKLDSA-N
MW221.25 g/mol
LogP-1.60
Rot. Bonds7

About (2S)-3-methyl-2-(2,3,4-trihydroxybutylamino)butanoic acid

(2S)-3-methyl-2-(2,3,4-trihydroxybutylamino)butanoic acid (PubChem CID 53485386) has the molecular formula C9H19NO5 and a molecular weight of 221.25 g/mol. Its IUPAC name is (2S)-3-methyl-2-(2,3,4-trihydroxybutylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-(2,3,4-trihydroxybutylamino)butanoic acid
PubChem CID53485386
Molecular FormulaC9H19NO5
Molecular Weight221.25 g/mol
Exact Mass221.13
IUPAC Name(2S)-3-methyl-2-(2,3,4-trihydroxybutylamino)butanoic acid
SMILESCC(C)[C@H](NCC(O)C(O)CO)C(=O)O
InChIInChI=1S/C9H19NO5/c1-5(2)8(9(14)15)10-3-6(12)7(13)4-11/h5-8,10-13H,3-4H2,1-2H3,(H,14,15)/t6?,7?,8-/m0/s1
InChIKeyRDRWAVXWDDQLBN-RRQHEKLDSA-N
XLogP-1.60
TPSA110.02 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.25
LogP ≤ 5-1.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-(2,3,4-trihydroxybutylamino)butanoic acid?
The IUPAC name of (2S)-3-methyl-2-(2,3,4-trihydroxybutylamino)butanoic acid (CID 53485386) is (2S)-3-methyl-2-(2,3,4-trihydroxybutylamino)butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-(2,3,4-trihydroxybutylamino)butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-(2,3,4-trihydroxybutylamino)butanoic acid is CC(C)[C@H](NCC(O)C(O)CO)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-(2,3,4-trihydroxybutylamino)butanoic acid?
The InChIKey is RDRWAVXWDDQLBN-RRQHEKLDSA-N. The full InChI is InChI=1S/C9H19NO5/c1-5(2)8(9(14)15)10-3-6(12)7(13)4-11/h5-8,10-13H,3-4H2,1-2H3,(H,14,15)/t6?,7?,8-/m0/s1.
What are the key properties of (2S)-3-methyl-2-(2,3,4-trihydroxybutylamino)butanoic acid?
(2S)-3-methyl-2-(2,3,4-trihydroxybutylamino)butanoic acid has a molecular weight of 221.25 g/mol, XLogP of -1.60, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-(2,3,4-trihydroxybutylamino)butanoic acid is sourced from PubChem (CID 53485386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).