(2S)-3-methyl-2-(1,2,3-trihydroxybutylamino)butanoic acid

C9H19NO5 — CID 91505186

IUPAC(2S)-3-methyl-2-(1,2,3-trihydroxybutylamino)butanoic acid
SMILESCC(O)C(O)C(O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C9H19NO5/c1-4(2)6(9(14)15)10-8(13)7(12)5(3)11/h4-8,10-13H,1-3H3,(H,14,15)/t5?,6-,7?,8?/m0/s1
InChIKeyJVTNDHRRMNKTLV-GGRBJAFOSA-N
MW221.25 g/mol
LogP-1.25
Rot. Bonds6

About (2S)-3-methyl-2-(1,2,3-trihydroxybutylamino)butanoic acid

(2S)-3-methyl-2-(1,2,3-trihydroxybutylamino)butanoic acid (PubChem CID 91505186) has the molecular formula C9H19NO5 and a molecular weight of 221.25 g/mol. Its IUPAC name is (2S)-3-methyl-2-(1,2,3-trihydroxybutylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-(1,2,3-trihydroxybutylamino)butanoic acid
PubChem CID91505186
Molecular FormulaC9H19NO5
Molecular Weight221.25 g/mol
Exact Mass221.13
IUPAC Name(2S)-3-methyl-2-(1,2,3-trihydroxybutylamino)butanoic acid
SMILESCC(O)C(O)C(O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C9H19NO5/c1-4(2)6(9(14)15)10-8(13)7(12)5(3)11/h4-8,10-13H,1-3H3,(H,14,15)/t5?,6-,7?,8?/m0/s1
InChIKeyJVTNDHRRMNKTLV-GGRBJAFOSA-N
XLogP-1.25
TPSA110.02 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.25
LogP ≤ 5-1.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-(1,2,3-trihydroxybutylamino)butanoic acid?
The IUPAC name of (2S)-3-methyl-2-(1,2,3-trihydroxybutylamino)butanoic acid (CID 91505186) is (2S)-3-methyl-2-(1,2,3-trihydroxybutylamino)butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-(1,2,3-trihydroxybutylamino)butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-(1,2,3-trihydroxybutylamino)butanoic acid is CC(O)C(O)C(O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-3-methyl-2-(1,2,3-trihydroxybutylamino)butanoic acid?
The InChIKey is JVTNDHRRMNKTLV-GGRBJAFOSA-N. The full InChI is InChI=1S/C9H19NO5/c1-4(2)6(9(14)15)10-8(13)7(12)5(3)11/h4-8,10-13H,1-3H3,(H,14,15)/t5?,6-,7?,8?/m0/s1.
What are the key properties of (2S)-3-methyl-2-(1,2,3-trihydroxybutylamino)butanoic acid?
(2S)-3-methyl-2-(1,2,3-trihydroxybutylamino)butanoic acid has a molecular weight of 221.25 g/mol, XLogP of -1.25, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-(1,2,3-trihydroxybutylamino)butanoic acid is sourced from PubChem (CID 91505186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).