(2S)-2-hydroxy-3-[4-(2-methoxyethoxy)butylcarbamoylamino]propanoic acid

C11H22N2O6 — CID 107841009

IUPAC(2S)-2-hydroxy-3-[4-(2-methoxyethoxy)butylcarbamoylamino]propanoic acid
SMILESCOCCOCCCCNC(=O)NC[C@H](O)C(=O)O
InChIInChI=1S/C11H22N2O6/c1-18-6-7-19-5-3-2-4-12-11(17)13-8-9(14)10(15)16/h9,14H,2-8H2,1H3,(H,15,16)(H2,12,13,17)/t9-/m0/s1
InChIKeyKZTUXYRSWGHZNU-VIFPVBQESA-N
MW278.30 g/mol
LogP-0.83
Rot. Bonds11

About (2S)-2-hydroxy-3-[4-(2-methoxyethoxy)butylcarbamoylamino]propanoic acid

(2S)-2-hydroxy-3-[4-(2-methoxyethoxy)butylcarbamoylamino]propanoic acid (PubChem CID 107841009) has the molecular formula C11H22N2O6 and a molecular weight of 278.30 g/mol. Its IUPAC name is (2S)-2-hydroxy-3-[4-(2-methoxyethoxy)butylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-3-[4-(2-methoxyethoxy)butylcarbamoylamino]propanoic acid
PubChem CID107841009
Molecular FormulaC11H22N2O6
Molecular Weight278.30 g/mol
Exact Mass278.15
IUPAC Name(2S)-2-hydroxy-3-[4-(2-methoxyethoxy)butylcarbamoylamino]propanoic acid
SMILESCOCCOCCCCNC(=O)NC[C@H](O)C(=O)O
InChIInChI=1S/C11H22N2O6/c1-18-6-7-19-5-3-2-4-12-11(17)13-8-9(14)10(15)16/h9,14H,2-8H2,1H3,(H,15,16)(H2,12,13,17)/t9-/m0/s1
InChIKeyKZTUXYRSWGHZNU-VIFPVBQESA-N
XLogP-0.83
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 5-0.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-hydroxy-3-(4-methoxybutylcarbamoylamino)propanoic acid
CID 107839392
2-hydroxy-3-(3-propoxypropylcarbamoylamino)propanoic acid
CID 82943732
2-methoxy-3-(4-methoxybutylcarbamoylamino)propanoic acid
CID 106110012
2-methoxy-3-(5-methoxypentylcarbamoylamino)propanoic acid
CID 114144824
(2R)-2-[4-(2-methoxyethoxy)butylcarbamoylamino]-3,3-dimethylbutanoic acid
CID 104860994
2-hydroxy-3-(4-methylpentylcarbamoylamino)propanoic acid
CID 66166957
(2S)-2-hydroxy-3-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]propanoic acid
CID 106039229
(2S)-2-hydroxy-3-(3-methylsulfonylpropylcarbamoylamino)propanoic acid
CID 107839386
3-methoxy-4-(4-methoxybutylcarbamoylamino)butanoic acid
CID 103159129
1-[3-(2-methoxyethoxy)propyl]-3-(2-pentadecylheptadecyl)urea
CID 118244342
3-[3-(cyclopropylamino)propylcarbamoylamino]-2-hydroxypropanoic acid
CID 66165921
(2S)-2-hydroxy-3-(3-phenoxypropylcarbamoylamino)propanoic acid
CID 107839669

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-3-[4-(2-methoxyethoxy)butylcarbamoylamino]propanoic acid?
The IUPAC name of (2S)-2-hydroxy-3-[4-(2-methoxyethoxy)butylcarbamoylamino]propanoic acid (CID 107841009) is (2S)-2-hydroxy-3-[4-(2-methoxyethoxy)butylcarbamoylamino]propanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-3-[4-(2-methoxyethoxy)butylcarbamoylamino]propanoic acid?
The canonical SMILES for (2S)-2-hydroxy-3-[4-(2-methoxyethoxy)butylcarbamoylamino]propanoic acid is COCCOCCCCNC(=O)NC[C@H](O)C(=O)O.
What is the InChIKey of (2S)-2-hydroxy-3-[4-(2-methoxyethoxy)butylcarbamoylamino]propanoic acid?
The InChIKey is KZTUXYRSWGHZNU-VIFPVBQESA-N. The full InChI is InChI=1S/C11H22N2O6/c1-18-6-7-19-5-3-2-4-12-11(17)13-8-9(14)10(15)16/h9,14H,2-8H2,1H3,(H,15,16)(H2,12,13,17)/t9-/m0/s1.
What are the key properties of (2S)-2-hydroxy-3-[4-(2-methoxyethoxy)butylcarbamoylamino]propanoic acid?
(2S)-2-hydroxy-3-[4-(2-methoxyethoxy)butylcarbamoylamino]propanoic acid has a molecular weight of 278.30 g/mol, XLogP of -0.83, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-3-[4-(2-methoxyethoxy)butylcarbamoylamino]propanoic acid is sourced from PubChem (CID 107841009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).