2-(2-acetamidoethylcarbamoylamino)-3-hydroxybutanoic acid

C9H17N3O5 — CID 61202444

IUPAC2-(2-acetamidoethylcarbamoylamino)-3-hydroxybutanoic acid
SMILESCC(=O)NCCNC(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C9H17N3O5/c1-5(13)7(8(15)16)12-9(17)11-4-3-10-6(2)14/h5,7,13H,3-4H2,1-2H3,(H,10,14)(H,15,16)(H2,11,12,17)
InChIKeyJDLHEUMUXAKRIA-UHFFFAOYSA-N
MW247.25 g/mol
LogP-1.74
Rot. Bonds6

About 2-(2-acetamidoethylcarbamoylamino)-3-hydroxybutanoic acid

2-(2-acetamidoethylcarbamoylamino)-3-hydroxybutanoic acid (PubChem CID 61202444) has the molecular formula C9H17N3O5 and a molecular weight of 247.25 g/mol. Its IUPAC name is 2-(2-acetamidoethylcarbamoylamino)-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-(2-acetamidoethylcarbamoylamino)-3-hydroxybutanoic acid
PubChem CID61202444
Molecular FormulaC9H17N3O5
Molecular Weight247.25 g/mol
Exact Mass247.12
IUPAC Name2-(2-acetamidoethylcarbamoylamino)-3-hydroxybutanoic acid
SMILESCC(=O)NCCNC(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C9H17N3O5/c1-5(13)7(8(15)16)12-9(17)11-4-3-10-6(2)14/h5,7,13H,3-4H2,1-2H3,(H,10,14)(H,15,16)(H2,11,12,17)
InChIKeyJDLHEUMUXAKRIA-UHFFFAOYSA-N
XLogP-1.74
TPSA127.76 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 5-1.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-aminoethylcarbamoylamino)-3-hydroxybutanoic acid
CID 61403091
(2S,3R)-2-[2-(dimethylcarbamoylamino)ethylcarbamoylamino]-3-hydroxybutanoic acid
CID 104966520
(2S,3R)-3-hydroxy-2-(pentylcarbamoylamino)butanoic acid
CID 104965712
2-(2-ethylsulfonylethylcarbamoylamino)-3-hydroxybutanoic acid
CID 114111684
3-hydroxy-2-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid
CID 63227727
(2S,3R)-3-hydroxy-2-(3-methoxypropylcarbamoylamino)butanoic acid
CID 104965839
(2R,3S)-2-acetamido-3-hydroxybutanoic acid
CID 11062687
(2S,3R)-3-hydroxy-2-(3-methylsulfonylpropylcarbamoylamino)butanoic acid
CID 104966114
(2S,3R)-2-[[3-(tert-butylamino)-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid
CID 104966552
(2S,3R)-2-(2,2-difluoroethylcarbamoylamino)-3-hydroxybutanoic acid
CID 104966469
(2S,3R)-3-hydroxy-2-[3-(methanesulfonamido)propylcarbamoylamino]butanoic acid
CID 106340266
(2S,3R)-3-hydroxy-2-(3-sulfamoylpropylcarbamoylamino)butanoic acid
CID 104966135

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetamidoethylcarbamoylamino)-3-hydroxybutanoic acid?
The IUPAC name of 2-(2-acetamidoethylcarbamoylamino)-3-hydroxybutanoic acid (CID 61202444) is 2-(2-acetamidoethylcarbamoylamino)-3-hydroxybutanoic acid.
What is the SMILES notation for 2-(2-acetamidoethylcarbamoylamino)-3-hydroxybutanoic acid?
The canonical SMILES for 2-(2-acetamidoethylcarbamoylamino)-3-hydroxybutanoic acid is CC(=O)NCCNC(=O)NC(C(=O)O)C(C)O.
What is the InChIKey of 2-(2-acetamidoethylcarbamoylamino)-3-hydroxybutanoic acid?
The InChIKey is JDLHEUMUXAKRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O5/c1-5(13)7(8(15)16)12-9(17)11-4-3-10-6(2)14/h5,7,13H,3-4H2,1-2H3,(H,10,14)(H,15,16)(H2,11,12,17).
What are the key properties of 2-(2-acetamidoethylcarbamoylamino)-3-hydroxybutanoic acid?
2-(2-acetamidoethylcarbamoylamino)-3-hydroxybutanoic acid has a molecular weight of 247.25 g/mol, XLogP of -1.74, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetamidoethylcarbamoylamino)-3-hydroxybutanoic acid is sourced from PubChem (CID 61202444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).