(2S)-4-hydroxy-2-(4-methoxybutylcarbamoylamino)butanoic acid

C10H20N2O5 — CID 107827216

IUPAC(2S)-4-hydroxy-2-(4-methoxybutylcarbamoylamino)butanoic acid
SMILESCOCCCCNC(=O)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C10H20N2O5/c1-17-7-3-2-5-11-10(16)12-8(4-6-13)9(14)15/h8,13H,2-7H2,1H3,(H,14,15)(H2,11,12,16)/t8-/m0/s1
InChIKeyQJTPAJJSXBCDGY-QMMMGPOBSA-N
MW248.28 g/mol
LogP-0.45
Rot. Bonds9

About (2S)-4-hydroxy-2-(4-methoxybutylcarbamoylamino)butanoic acid

(2S)-4-hydroxy-2-(4-methoxybutylcarbamoylamino)butanoic acid (PubChem CID 107827216) has the molecular formula C10H20N2O5 and a molecular weight of 248.28 g/mol. Its IUPAC name is (2S)-4-hydroxy-2-(4-methoxybutylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-hydroxy-2-(4-methoxybutylcarbamoylamino)butanoic acid
PubChem CID107827216
Molecular FormulaC10H20N2O5
Molecular Weight248.28 g/mol
Exact Mass248.14
IUPAC Name(2S)-4-hydroxy-2-(4-methoxybutylcarbamoylamino)butanoic acid
SMILESCOCCCCNC(=O)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C10H20N2O5/c1-17-7-3-2-5-11-10(16)12-8(4-6-13)9(14)15/h8,13H,2-7H2,1H3,(H,14,15)(H2,11,12,16)/t8-/m0/s1
InChIKeyQJTPAJJSXBCDGY-QMMMGPOBSA-N
XLogP-0.45
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 5-0.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-4-hydroxy-2-(4-methoxybutylcarbamoylamino)butanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-(5-methoxypentylcarbamoylamino)pentanoic acid
CID 113363777
(2R)-5-methoxy-2-(4-methoxybutylcarbamoylamino)-5-oxopentanoic acid
CID 107827213
(2S)-2-(3-methoxypropylcarbamoylamino)pentanoic acid
CID 107566134
4-methoxy-2-(4-propan-2-yloxybutylcarbamoylamino)butanoic acid
CID 106004415
2-[3-(dimethylamino)propylcarbamoylamino]-5-methoxypentanoic acid
CID 81085258
(2S)-4-hydroxy-2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]butanoic acid
CID 114139590
(2S)-4-hydroxy-2-(4-methoxybutan-2-ylcarbamoylamino)butanoic acid
CID 107828090
2-(hex-5-ynylcarbamoylamino)-4-hydroxybutanoic acid
CID 106216120
(2R)-4-hydroxy-2-(3-methylsulfonylpropylcarbamoylamino)butanoic acid
CID 107827205
5-methoxy-2-(2-methylsulfonylethylcarbamoylamino)pentanoic acid
CID 81085605
(2R)-2-(4-methoxybutylcarbamoylamino)-3-methylbutanoic acid
CID 79009826
3-methoxy-2-(pentylcarbamoylamino)propanoic acid
CID 81086094

Frequently Asked Questions

What is the IUPAC name of (2S)-4-hydroxy-2-(4-methoxybutylcarbamoylamino)butanoic acid?
The IUPAC name of (2S)-4-hydroxy-2-(4-methoxybutylcarbamoylamino)butanoic acid (CID 107827216) is (2S)-4-hydroxy-2-(4-methoxybutylcarbamoylamino)butanoic acid.
What is the SMILES notation for (2S)-4-hydroxy-2-(4-methoxybutylcarbamoylamino)butanoic acid?
The canonical SMILES for (2S)-4-hydroxy-2-(4-methoxybutylcarbamoylamino)butanoic acid is COCCCCNC(=O)N[C@@H](CCO)C(=O)O.
What is the InChIKey of (2S)-4-hydroxy-2-(4-methoxybutylcarbamoylamino)butanoic acid?
The InChIKey is QJTPAJJSXBCDGY-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H20N2O5/c1-17-7-3-2-5-11-10(16)12-8(4-6-13)9(14)15/h8,13H,2-7H2,1H3,(H,14,15)(H2,11,12,16)/t8-/m0/s1.
What are the key properties of (2S)-4-hydroxy-2-(4-methoxybutylcarbamoylamino)butanoic acid?
(2S)-4-hydroxy-2-(4-methoxybutylcarbamoylamino)butanoic acid has a molecular weight of 248.28 g/mol, XLogP of -0.45, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-hydroxy-2-(4-methoxybutylcarbamoylamino)butanoic acid is sourced from PubChem (CID 107827216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).