(2S)-3-hydroxy-2-[[2-(2-methoxyethylamino)-2-oxoethyl]carbamoylamino]propanoic acid

C9H17N3O6 — CID 113405676

IUPAC(2S)-3-hydroxy-2-[[2-(2-methoxyethylamino)-2-oxoethyl]carbamoylamino]propanoic acid
SMILESCOCCNC(=O)CNC(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C9H17N3O6/c1-18-3-2-10-7(14)4-11-9(17)12-6(5-13)8(15)16/h6,13H,2-5H2,1H3,(H,10,14)(H,15,16)(H2,11,12,17)/t6-/m0/s1
InChIKeyJDMMYCRIYPUNGP-LURJTMIESA-N
MW263.25 g/mol
LogP-2.51
Rot. Bonds8

About (2S)-3-hydroxy-2-[[2-(2-methoxyethylamino)-2-oxoethyl]carbamoylamino]propanoic acid

(2S)-3-hydroxy-2-[[2-(2-methoxyethylamino)-2-oxoethyl]carbamoylamino]propanoic acid (PubChem CID 113405676) has the molecular formula C9H17N3O6 and a molecular weight of 263.25 g/mol. Its IUPAC name is (2S)-3-hydroxy-2-[[2-(2-methoxyethylamino)-2-oxoethyl]carbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-hydroxy-2-[[2-(2-methoxyethylamino)-2-oxoethyl]carbamoylamino]propanoic acid
PubChem CID113405676
Molecular FormulaC9H17N3O6
Molecular Weight263.25 g/mol
Exact Mass263.11
IUPAC Name(2S)-3-hydroxy-2-[[2-(2-methoxyethylamino)-2-oxoethyl]carbamoylamino]propanoic acid
SMILESCOCCNC(=O)CNC(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C9H17N3O6/c1-18-3-2-10-7(14)4-11-9(17)12-6(5-13)8(15)16/h6,13H,2-5H2,1H3,(H,10,14)(H,15,16)(H2,11,12,17)/t6-/m0/s1
InChIKeyJDMMYCRIYPUNGP-LURJTMIESA-N
XLogP-2.51
TPSA136.99 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 5-2.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-2-[[2-(2-methoxyethylamino)-2-oxoethyl]carbamoylamino]propanoic acid
CID 113405687
(2R)-3-hydroxy-2-[[2-(methylamino)-2-oxoethyl]carbamoylamino]propanoic acid
CID 80756456
3-methoxy-2-[[2-(2-methylpropylamino)-2-oxoethyl]carbamoylamino]propanoic acid
CID 113405671
(2R)-5-methoxy-2-(2-methoxyethylcarbamoylamino)-5-oxopentanoic acid
CID 107825526
2-[[2-(tert-butylamino)-2-oxoethyl]carbamoylamino]-4-methoxybutanoic acid
CID 115356685
(2S)-3-hydroxy-2-(3-methylbutylcarbamoylamino)propanoic acid
CID 61185829
N-(3-methoxypropyl)-2-(propan-2-ylcarbamoylamino)acetamide
CID 112991240
4-methoxy-2-[(2-methoxy-2-oxoethyl)carbamoylamino]butanoic acid
CID 55076531
(2R)-2-[(2-amino-2-oxoethyl)carbamoylamino]-3-hydroxypropanoic acid
CID 80751039
(2R)-5-amino-2-(2-methoxyethylcarbamoylamino)-5-oxopentanoic acid
CID 107830441
2-acetamido-N-[2-(2-methoxyethylamino)-2-oxoethyl]-3-sulfanylpropanamide
CID 107769824
2-(butylcarbamoylamino)-N-(2-methoxyethyl)acetamide
CID 115574241

Frequently Asked Questions

What is the IUPAC name of (2S)-3-hydroxy-2-[[2-(2-methoxyethylamino)-2-oxoethyl]carbamoylamino]propanoic acid?
The IUPAC name of (2S)-3-hydroxy-2-[[2-(2-methoxyethylamino)-2-oxoethyl]carbamoylamino]propanoic acid (CID 113405676) is (2S)-3-hydroxy-2-[[2-(2-methoxyethylamino)-2-oxoethyl]carbamoylamino]propanoic acid.
What is the SMILES notation for (2S)-3-hydroxy-2-[[2-(2-methoxyethylamino)-2-oxoethyl]carbamoylamino]propanoic acid?
The canonical SMILES for (2S)-3-hydroxy-2-[[2-(2-methoxyethylamino)-2-oxoethyl]carbamoylamino]propanoic acid is COCCNC(=O)CNC(=O)N[C@@H](CO)C(=O)O.
What is the InChIKey of (2S)-3-hydroxy-2-[[2-(2-methoxyethylamino)-2-oxoethyl]carbamoylamino]propanoic acid?
The InChIKey is JDMMYCRIYPUNGP-LURJTMIESA-N. The full InChI is InChI=1S/C9H17N3O6/c1-18-3-2-10-7(14)4-11-9(17)12-6(5-13)8(15)16/h6,13H,2-5H2,1H3,(H,10,14)(H,15,16)(H2,11,12,17)/t6-/m0/s1.
What are the key properties of (2S)-3-hydroxy-2-[[2-(2-methoxyethylamino)-2-oxoethyl]carbamoylamino]propanoic acid?
(2S)-3-hydroxy-2-[[2-(2-methoxyethylamino)-2-oxoethyl]carbamoylamino]propanoic acid has a molecular weight of 263.25 g/mol, XLogP of -2.51, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hydroxy-2-[[2-(2-methoxyethylamino)-2-oxoethyl]carbamoylamino]propanoic acid is sourced from PubChem (CID 113405676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).