(2S)-2-hydroxy-3-[[3-methoxypropyl(methyl)carbamoyl]amino]propanoic acid

C9H18N2O5 — CID 107839821

IUPAC(2S)-2-hydroxy-3-[[3-methoxypropyl(methyl)carbamoyl]amino]propanoic acid
SMILESCOCCCN(C)C(=O)NC[C@H](O)C(=O)O
InChIInChI=1S/C9H18N2O5/c1-11(4-3-5-16-2)9(15)10-6-7(12)8(13)14/h7,12H,3-6H2,1-2H3,(H,10,15)(H,13,14)/t7-/m0/s1
InChIKeyZEOJSXKKZYKVPK-ZETCQYMHSA-N
MW234.25 g/mol
LogP-0.89
Rot. Bonds7

About (2S)-2-hydroxy-3-[[3-methoxypropyl(methyl)carbamoyl]amino]propanoic acid

(2S)-2-hydroxy-3-[[3-methoxypropyl(methyl)carbamoyl]amino]propanoic acid (PubChem CID 107839821) has the molecular formula C9H18N2O5 and a molecular weight of 234.25 g/mol. Its IUPAC name is (2S)-2-hydroxy-3-[[3-methoxypropyl(methyl)carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-3-[[3-methoxypropyl(methyl)carbamoyl]amino]propanoic acid
PubChem CID107839821
Molecular FormulaC9H18N2O5
Molecular Weight234.25 g/mol
Exact Mass234.12
IUPAC Name(2S)-2-hydroxy-3-[[3-methoxypropyl(methyl)carbamoyl]amino]propanoic acid
SMILESCOCCCN(C)C(=O)NC[C@H](O)C(=O)O
InChIInChI=1S/C9H18N2O5/c1-11(4-3-5-16-2)9(15)10-6-7(12)8(13)14/h7,12H,3-6H2,1-2H3,(H,10,15)(H,13,14)/t7-/m0/s1
InChIKeyZEOJSXKKZYKVPK-ZETCQYMHSA-N
XLogP-0.89
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 5-0.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[butyl(methyl)carbamoyl]amino]-2-hydroxypropanoic acid
CID 66166113
2-hydroxy-3-[[(3-methoxy-3-oxopropyl)-methylcarbamoyl]amino]propanoic acid
CID 66167834
2-hydroxy-3-[[methyl(propyl)carbamoyl]amino]propanoic acid
CID 66167993
3-[[3-methoxypropyl(methyl)carbamoyl]amino]propanoic acid
CID 62997589
(2S)-3-hydroxy-2-[[3-methoxypropyl(methyl)carbamoyl]amino]propanoic acid
CID 62996884
(2S)-2-hydroxy-3-(4-methoxybutylcarbamoylamino)propanoic acid
CID 107839392
2-[[3-methoxypropyl(methyl)carbamoyl]amino]-3,3-dimethylbutanoic acid
CID 62996165
2-hydroxy-3-[[methyl(2-phenylethyl)carbamoyl]amino]propanoic acid
CID 66166586
(2R)-2-[[3-methoxypropyl(methyl)carbamoyl]amino]pentanoic acid
CID 107566916
3-[(2-amino-5-methoxypentanoyl)amino]-2-hydroxypropanoic acid
CID 81102712
3-[[2-methoxyethyl(3-methoxypropyl)carbamoyl]amino]-2-methylpropanoic acid
CID 62668666
(2S)-2-hydroxy-3-[[methyl(2-pyridin-4-ylethyl)carbamoyl]amino]propanoic acid
CID 107838620

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-3-[[3-methoxypropyl(methyl)carbamoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-hydroxy-3-[[3-methoxypropyl(methyl)carbamoyl]amino]propanoic acid (CID 107839821) is (2S)-2-hydroxy-3-[[3-methoxypropyl(methyl)carbamoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-3-[[3-methoxypropyl(methyl)carbamoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-hydroxy-3-[[3-methoxypropyl(methyl)carbamoyl]amino]propanoic acid is COCCCN(C)C(=O)NC[C@H](O)C(=O)O.
What is the InChIKey of (2S)-2-hydroxy-3-[[3-methoxypropyl(methyl)carbamoyl]amino]propanoic acid?
The InChIKey is ZEOJSXKKZYKVPK-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H18N2O5/c1-11(4-3-5-16-2)9(15)10-6-7(12)8(13)14/h7,12H,3-6H2,1-2H3,(H,10,15)(H,13,14)/t7-/m0/s1.
What are the key properties of (2S)-2-hydroxy-3-[[3-methoxypropyl(methyl)carbamoyl]amino]propanoic acid?
(2S)-2-hydroxy-3-[[3-methoxypropyl(methyl)carbamoyl]amino]propanoic acid has a molecular weight of 234.25 g/mol, XLogP of -0.89, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-3-[[3-methoxypropyl(methyl)carbamoyl]amino]propanoic acid is sourced from PubChem (CID 107839821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).