(2S)-4-amino-2-(2-ethoxyethylcarbamoylamino)-4-oxobutanoic acid

C9H17N3O5 — CID 63716980

IUPAC(2S)-4-amino-2-(2-ethoxyethylcarbamoylamino)-4-oxobutanoic acid
SMILESCCOCCNC(=O)N[C@@H](CC(N)=O)C(=O)O
InChIInChI=1S/C9H17N3O5/c1-2-17-4-3-11-9(16)12-6(8(14)15)5-7(10)13/h6H,2-5H2,1H3,(H2,10,13)(H,14,15)(H2,11,12,16)/t6-/m0/s1
InChIKeyWJAZYUBPCOROAU-LURJTMIESA-N
MW247.25 g/mol
LogP-1.35
Rot. Bonds8

About (2S)-4-amino-2-(2-ethoxyethylcarbamoylamino)-4-oxobutanoic acid

(2S)-4-amino-2-(2-ethoxyethylcarbamoylamino)-4-oxobutanoic acid (PubChem CID 63716980) has the molecular formula C9H17N3O5 and a molecular weight of 247.25 g/mol. Its IUPAC name is (2S)-4-amino-2-(2-ethoxyethylcarbamoylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-2-(2-ethoxyethylcarbamoylamino)-4-oxobutanoic acid
PubChem CID63716980
Molecular FormulaC9H17N3O5
Molecular Weight247.25 g/mol
Exact Mass247.12
IUPAC Name(2S)-4-amino-2-(2-ethoxyethylcarbamoylamino)-4-oxobutanoic acid
SMILESCCOCCNC(=O)N[C@@H](CC(N)=O)C(=O)O
InChIInChI=1S/C9H17N3O5/c1-2-17-4-3-11-9(16)12-6(8(14)15)5-7(10)13/h6H,2-5H2,1H3,(H2,10,13)(H,14,15)(H2,11,12,16)/t6-/m0/s1
InChIKeyWJAZYUBPCOROAU-LURJTMIESA-N
XLogP-1.35
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 5-1.35
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)-4-amino-2-[2-(3-methylbutoxy)ethylcarbamoylamino]-4-oxobutanoic acid
CID 63718851
4-amino-2-(ethylcarbamoylamino)-4-oxobutanoic acid
CID 43164836
2-(2-ethoxyethylcarbamoylamino)-4-methoxybutanoic acid
CID 62478307
(2R)-2-[2-(2-amino-2-oxoethoxy)ethylcarbamoylamino]butanoic acid
CID 106239604
(2R)-5-amino-2-(3-ethoxypropylcarbamoylamino)-5-oxopentanoic acid
CID 114006057
(2R)-2-(2-ethoxyethylcarbamoylamino)-5-methoxy-5-oxopentanoic acid
CID 114005434
4-amino-4-oxo-2-(4-propan-2-yloxybutylcarbamoylamino)butanoic acid
CID 106004390
4-amino-2-(2-methylsulfanylethylcarbamoylamino)-4-oxobutanoic acid
CID 63957476
(2S)-4-amino-2-(3-methylsulfanylbutylcarbamoylamino)-4-oxobutanoic acid
CID 113494157
(2R)-4-amino-2-[(2-ethoxyacetyl)amino]-4-oxobutanoic acid
CID 28778474
2-(2-carbamoyloxyethylcarbamoylamino)butanedioic acid
CID 83204397
(2S)-2-[2-(2-methylpropoxy)ethylcarbamoylamino]butanedioic acid
CID 104877273

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-(2-ethoxyethylcarbamoylamino)-4-oxobutanoic acid?
The IUPAC name of (2S)-4-amino-2-(2-ethoxyethylcarbamoylamino)-4-oxobutanoic acid (CID 63716980) is (2S)-4-amino-2-(2-ethoxyethylcarbamoylamino)-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-amino-2-(2-ethoxyethylcarbamoylamino)-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-amino-2-(2-ethoxyethylcarbamoylamino)-4-oxobutanoic acid is CCOCCNC(=O)N[C@@H](CC(N)=O)C(=O)O.
What is the InChIKey of (2S)-4-amino-2-(2-ethoxyethylcarbamoylamino)-4-oxobutanoic acid?
The InChIKey is WJAZYUBPCOROAU-LURJTMIESA-N. The full InChI is InChI=1S/C9H17N3O5/c1-2-17-4-3-11-9(16)12-6(8(14)15)5-7(10)13/h6H,2-5H2,1H3,(H2,10,13)(H,14,15)(H2,11,12,16)/t6-/m0/s1.
What are the key properties of (2S)-4-amino-2-(2-ethoxyethylcarbamoylamino)-4-oxobutanoic acid?
(2S)-4-amino-2-(2-ethoxyethylcarbamoylamino)-4-oxobutanoic acid has a molecular weight of 247.25 g/mol, XLogP of -1.35, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-2-(2-ethoxyethylcarbamoylamino)-4-oxobutanoic acid is sourced from PubChem (CID 63716980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).