(2S)-4-hydroxy-2-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]butanoic acid

C11H20N2O5 — CID 107829318

IUPAC(2S)-4-hydroxy-2-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]butanoic acid
SMILESC=C(C)COCCNC(=O)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C11H20N2O5/c1-8(2)7-18-6-4-12-11(17)13-9(3-5-14)10(15)16/h9,14H,1,3-7H2,2H3,(H,15,16)(H2,12,13,17)/t9-/m0/s1
InChIKeyJFPNZQIWENEOFJ-VIFPVBQESA-N
MW260.29 g/mol
LogP-0.29
Rot. Bonds9

About (2S)-4-hydroxy-2-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]butanoic acid

(2S)-4-hydroxy-2-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]butanoic acid (PubChem CID 107829318) has the molecular formula C11H20N2O5 and a molecular weight of 260.29 g/mol. Its IUPAC name is (2S)-4-hydroxy-2-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-hydroxy-2-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]butanoic acid
PubChem CID107829318
Molecular FormulaC11H20N2O5
Molecular Weight260.29 g/mol
Exact Mass260.14
IUPAC Name(2S)-4-hydroxy-2-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]butanoic acid
SMILESC=C(C)COCCNC(=O)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C11H20N2O5/c1-8(2)7-18-6-4-12-11(17)13-9(3-5-14)10(15)16/h9,14H,1,3-7H2,2H3,(H,15,16)(H2,12,13,17)/t9-/m0/s1
InChIKeyJFPNZQIWENEOFJ-VIFPVBQESA-N
XLogP-0.29
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 5-0.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]pentanedioic acid
CID 114469263
(2S)-5-methoxy-2-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]-5-oxopentanoic acid
CID 107829317
4-hydroxy-2-(2-methylprop-2-enylcarbamoylamino)butanoic acid
CID 114618138
(2S)-4-hydroxy-2-(4-methoxybutylcarbamoylamino)butanoic acid
CID 107827216
3-(1H-imidazol-5-yl)-2-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]propanoic acid
CID 107864272
(2S)-4-hydroxy-2-[[3-(methylamino)-3-oxopropyl]carbamoylamino]butanoic acid
CID 107827283
(2S)-2-(but-3-enylcarbamoylamino)-4-hydroxybutanoic acid
CID 107828972
2-(2-ethoxyethylcarbamoylamino)-4-methoxybutanoic acid
CID 62478307
(2S)-4-hydroxy-2-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]butanoic acid
CID 107827554
(2R)-2-[2-(2-amino-2-oxoethoxy)ethylcarbamoylamino]butanoic acid
CID 106239604
(2S)-4-hydroxy-2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]butanoic acid
CID 114139590
4-hydroxy-2-(pent-3-ynylcarbamoylamino)butanoic acid
CID 116644911

Frequently Asked Questions

What is the IUPAC name of (2S)-4-hydroxy-2-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]butanoic acid?
The IUPAC name of (2S)-4-hydroxy-2-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]butanoic acid (CID 107829318) is (2S)-4-hydroxy-2-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]butanoic acid.
What is the SMILES notation for (2S)-4-hydroxy-2-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]butanoic acid?
The canonical SMILES for (2S)-4-hydroxy-2-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]butanoic acid is C=C(C)COCCNC(=O)N[C@@H](CCO)C(=O)O.
What is the InChIKey of (2S)-4-hydroxy-2-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]butanoic acid?
The InChIKey is JFPNZQIWENEOFJ-VIFPVBQESA-N. The full InChI is InChI=1S/C11H20N2O5/c1-8(2)7-18-6-4-12-11(17)13-9(3-5-14)10(15)16/h9,14H,1,3-7H2,2H3,(H,15,16)(H2,12,13,17)/t9-/m0/s1.
What are the key properties of (2S)-4-hydroxy-2-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]butanoic acid?
(2S)-4-hydroxy-2-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]butanoic acid has a molecular weight of 260.29 g/mol, XLogP of -0.29, 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-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]butanoic acid is sourced from PubChem (CID 107829318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).