(2S)-2-amino-3-methylbutan-1-ol;but-2-enedioic acid

C9H17NO5 — CID 173128846

IUPAC(2S)-2-amino-3-methylbutan-1-ol;but-2-enedioic acid
SMILESCC(C)[C@H](N)CO.O=C(O)C=CC(=O)O
InChIInChI=1S/C5H13NO.C4H4O4/c1-4(2)5(6)3-7;5-3(6)1-2-4(7)8/h4-5,7H,3,6H2,1-2H3;1-2H,(H,5,6)(H,7,8)/t5-;/m1./s1
InChIKeyRUMYXOPVMHCFRX-NUBCRITNSA-N
MW219.24 g/mol
LogP-0.33
Rot. Bonds4

About (2S)-2-amino-3-methylbutan-1-ol;but-2-enedioic acid

(2S)-2-amino-3-methylbutan-1-ol;but-2-enedioic acid (PubChem CID 173128846) has the molecular formula C9H17NO5 and a molecular weight of 219.24 g/mol. Its IUPAC name is (2S)-2-amino-3-methylbutan-1-ol;but-2-enedioic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-methylbutan-1-ol;but-2-enedioic acid
PubChem CID173128846
Molecular FormulaC9H17NO5
Molecular Weight219.24 g/mol
Exact Mass219.11
IUPAC Name(2S)-2-amino-3-methylbutan-1-ol;but-2-enedioic acid
SMILESCC(C)[C@H](N)CO.O=C(O)C=CC(=O)O
InChIInChI=1S/C5H13NO.C4H4O4/c1-4(2)5(6)3-7;5-3(6)1-2-4(7)8/h4-5,7H,3,6H2,1-2H3;1-2H,(H,5,6)(H,7,8)/t5-;/m1./s1
InChIKeyRUMYXOPVMHCFRX-NUBCRITNSA-N
XLogP-0.33
TPSA120.85 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 5-0.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S)-2-amino-3-methylbutan-1-ol;but-2-enedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methylbutan-1-ol;but-2-enedioic acid?
The IUPAC name of (2S)-2-amino-3-methylbutan-1-ol;but-2-enedioic acid (CID 173128846) is (2S)-2-amino-3-methylbutan-1-ol;but-2-enedioic acid.
What is the SMILES notation for (2S)-2-amino-3-methylbutan-1-ol;but-2-enedioic acid?
The canonical SMILES for (2S)-2-amino-3-methylbutan-1-ol;but-2-enedioic acid is CC(C)[C@H](N)CO.O=C(O)C=CC(=O)O.
What is the InChIKey of (2S)-2-amino-3-methylbutan-1-ol;but-2-enedioic acid?
The InChIKey is RUMYXOPVMHCFRX-NUBCRITNSA-N. The full InChI is InChI=1S/C5H13NO.C4H4O4/c1-4(2)5(6)3-7;5-3(6)1-2-4(7)8/h4-5,7H,3,6H2,1-2H3;1-2H,(H,5,6)(H,7,8)/t5-;/m1./s1.
What are the key properties of (2S)-2-amino-3-methylbutan-1-ol;but-2-enedioic acid?
(2S)-2-amino-3-methylbutan-1-ol;but-2-enedioic acid has a molecular weight of 219.24 g/mol, XLogP of -0.33, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methylbutan-1-ol;but-2-enedioic acid is sourced from PubChem (CID 173128846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).