(2S)-2-amino-4-(3-methylbutoxy)butanoic acid

C9H19NO3 — CID 106702741

IUPAC(2S)-2-amino-4-(3-methylbutoxy)butanoic acid
SMILESCC(C)CCOCC[C@H](N)C(=O)O
InChIInChI=1S/C9H19NO3/c1-7(2)3-5-13-6-4-8(10)9(11)12/h7-8H,3-6,10H2,1-2H3,(H,11,12)/t8-/m0/s1
InChIKeyUAVJTWUVAWTAHE-QMMMGPOBSA-N
MW189.25 g/mol
LogP0.85
Rot. Bonds7

About (2S)-2-amino-4-(3-methylbutoxy)butanoic acid

(2S)-2-amino-4-(3-methylbutoxy)butanoic acid (PubChem CID 106702741) has the molecular formula C9H19NO3 and a molecular weight of 189.25 g/mol. Its IUPAC name is (2S)-2-amino-4-(3-methylbutoxy)butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-(3-methylbutoxy)butanoic acid
PubChem CID106702741
Molecular FormulaC9H19NO3
Molecular Weight189.25 g/mol
Exact Mass189.14
IUPAC Name(2S)-2-amino-4-(3-methylbutoxy)butanoic acid
SMILESCC(C)CCOCC[C@H](N)C(=O)O
InChIInChI=1S/C9H19NO3/c1-7(2)3-5-13-6-4-8(10)9(11)12/h7-8H,3-6,10H2,1-2H3,(H,11,12)/t8-/m0/s1
InChIKeyUAVJTWUVAWTAHE-QMMMGPOBSA-N
XLogP0.85
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.25
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-[2-(2-methylpropoxy)ethoxy]butanoic acid
CID 106448971
(2S)-2-amino-4-(2-methylpropoxy)butanoic acid
CID 103942646
(2R)-2-amino-4-[2-(2-methoxyethoxy)ethoxy]butanoic acid
CID 106702905
2-amino-4-(3-oxobutoxy)butanoic acid
CID 146272358
(2R)-2-amino-5-methylhexanoic acid
CID 40537121
2-amino-4-[2-(2-butoxyethoxy)ethoxy]butanoic acid
CID 104563512
2-amino-4-[3-(2-methoxyethoxy)propoxy]butanoic acid
CID 103404603
2-amino-4-(2-butoxyethoxy)butanoic acid
CID 63040016
(2S)-2-amino-5-methylhexanoic acid;hydrate
CID 141394996
(2S)-2-amino-4-(2,2,2-trifluoroethoxy)butanoic acid
CID 106702742
2-amino-4-(2,2,2-trifluoroethoxy)butanoic acid
CID 61490488
2-amino-4-(2-methylpentoxy)butanoic acid
CID 103284909

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-(3-methylbutoxy)butanoic acid?
The IUPAC name of (2S)-2-amino-4-(3-methylbutoxy)butanoic acid (CID 106702741) is (2S)-2-amino-4-(3-methylbutoxy)butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-(3-methylbutoxy)butanoic acid?
The canonical SMILES for (2S)-2-amino-4-(3-methylbutoxy)butanoic acid is CC(C)CCOCC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-(3-methylbutoxy)butanoic acid?
The InChIKey is UAVJTWUVAWTAHE-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H19NO3/c1-7(2)3-5-13-6-4-8(10)9(11)12/h7-8H,3-6,10H2,1-2H3,(H,11,12)/t8-/m0/s1.
What are the key properties of (2S)-2-amino-4-(3-methylbutoxy)butanoic acid?
(2S)-2-amino-4-(3-methylbutoxy)butanoic acid has a molecular weight of 189.25 g/mol, XLogP of 0.85, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-(3-methylbutoxy)butanoic acid is sourced from PubChem (CID 106702741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).