(2S)-2-hydroxy-3-(4-methoxybutylcarbamoylamino)propanoic acid

C9H18N2O5 — CID 107839392

IUPAC(2S)-2-hydroxy-3-(4-methoxybutylcarbamoylamino)propanoic acid
SMILESCOCCCCNC(=O)NC[C@H](O)C(=O)O
InChIInChI=1S/C9H18N2O5/c1-16-5-3-2-4-10-9(15)11-6-7(12)8(13)14/h7,12H,2-6H2,1H3,(H,13,14)(H2,10,11,15)/t7-/m0/s1
InChIKeySLBQVXRKJGIFDS-ZETCQYMHSA-N
MW234.25 g/mol
LogP-0.84
Rot. Bonds8

About (2S)-2-hydroxy-3-(4-methoxybutylcarbamoylamino)propanoic acid

(2S)-2-hydroxy-3-(4-methoxybutylcarbamoylamino)propanoic acid (PubChem CID 107839392) has the molecular formula C9H18N2O5 and a molecular weight of 234.25 g/mol. Its IUPAC name is (2S)-2-hydroxy-3-(4-methoxybutylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-3-(4-methoxybutylcarbamoylamino)propanoic acid
PubChem CID107839392
Molecular FormulaC9H18N2O5
Molecular Weight234.25 g/mol
Exact Mass234.12
IUPAC Name(2S)-2-hydroxy-3-(4-methoxybutylcarbamoylamino)propanoic acid
SMILESCOCCCCNC(=O)NC[C@H](O)C(=O)O
InChIInChI=1S/C9H18N2O5/c1-16-5-3-2-4-10-9(15)11-6-7(12)8(13)14/h7,12H,2-6H2,1H3,(H,13,14)(H2,10,11,15)/t7-/m0/s1
InChIKeySLBQVXRKJGIFDS-ZETCQYMHSA-N
XLogP-0.84
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 5-0.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-hydroxy-3-[4-(2-methoxyethoxy)butylcarbamoylamino]propanoic acid
CID 107841009
2-methoxy-3-(4-methoxybutylcarbamoylamino)propanoic acid
CID 106110012
2-methoxy-3-(5-methoxypentylcarbamoylamino)propanoic acid
CID 114144824
2-hydroxy-3-(3-propoxypropylcarbamoylamino)propanoic acid
CID 82943732
3-methoxy-4-(4-methoxybutylcarbamoylamino)butanoic acid
CID 103159129
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
(2R)-2-(4-methoxybutylcarbamoylamino)-3-methylbutanoic acid
CID 79009826
(2S)-2-hydroxy-3-(3-phenoxypropylcarbamoylamino)propanoic acid
CID 107839669
(2S)-2-hydroxy-3-(3-methylbutylcarbamoylamino)propanoic acid
CID 107837964
2-hydroxy-3-(pent-4-ynylcarbamoylamino)propanoic acid
CID 106222830

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-3-(4-methoxybutylcarbamoylamino)propanoic acid?
The IUPAC name of (2S)-2-hydroxy-3-(4-methoxybutylcarbamoylamino)propanoic acid (CID 107839392) is (2S)-2-hydroxy-3-(4-methoxybutylcarbamoylamino)propanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-3-(4-methoxybutylcarbamoylamino)propanoic acid?
The canonical SMILES for (2S)-2-hydroxy-3-(4-methoxybutylcarbamoylamino)propanoic acid is COCCCCNC(=O)NC[C@H](O)C(=O)O.
What is the InChIKey of (2S)-2-hydroxy-3-(4-methoxybutylcarbamoylamino)propanoic acid?
The InChIKey is SLBQVXRKJGIFDS-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H18N2O5/c1-16-5-3-2-4-10-9(15)11-6-7(12)8(13)14/h7,12H,2-6H2,1H3,(H,13,14)(H2,10,11,15)/t7-/m0/s1.
What are the key properties of (2S)-2-hydroxy-3-(4-methoxybutylcarbamoylamino)propanoic acid?
(2S)-2-hydroxy-3-(4-methoxybutylcarbamoylamino)propanoic acid has a molecular weight of 234.25 g/mol, XLogP of -0.84, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-3-(4-methoxybutylcarbamoylamino)propanoic acid is sourced from PubChem (CID 107839392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).