(2S)-4-hydroxy-2-[[3-(methylamino)-3-oxopropyl]carbamoylamino]butanoic acid

C9H17N3O5 — CID 107827283

IUPAC(2S)-4-hydroxy-2-[[3-(methylamino)-3-oxopropyl]carbamoylamino]butanoic acid
SMILESCNC(=O)CCNC(=O)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C9H17N3O5/c1-10-7(14)2-4-11-9(17)12-6(3-5-13)8(15)16/h6,13H,2-5H2,1H3,(H,10,14)(H,15,16)(H2,11,12,17)/t6-/m0/s1
InChIKeyOIQWCKOKZCIUMA-LURJTMIESA-N
MW247.25 g/mol
LogP-1.74
Rot. Bonds7

About (2S)-4-hydroxy-2-[[3-(methylamino)-3-oxopropyl]carbamoylamino]butanoic acid

(2S)-4-hydroxy-2-[[3-(methylamino)-3-oxopropyl]carbamoylamino]butanoic acid (PubChem CID 107827283) has the molecular formula C9H17N3O5 and a molecular weight of 247.25 g/mol. Its IUPAC name is (2S)-4-hydroxy-2-[[3-(methylamino)-3-oxopropyl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-hydroxy-2-[[3-(methylamino)-3-oxopropyl]carbamoylamino]butanoic acid
PubChem CID107827283
Molecular FormulaC9H17N3O5
Molecular Weight247.25 g/mol
Exact Mass247.12
IUPAC Name(2S)-4-hydroxy-2-[[3-(methylamino)-3-oxopropyl]carbamoylamino]butanoic acid
SMILESCNC(=O)CCNC(=O)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C9H17N3O5/c1-10-7(14)2-4-11-9(17)12-6(3-5-13)8(15)16/h6,13H,2-5H2,1H3,(H,10,14)(H,15,16)(H2,11,12,17)/t6-/m0/s1
InChIKeyOIQWCKOKZCIUMA-LURJTMIESA-N
XLogP-1.74
TPSA127.76 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
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

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Related Compounds

(2R)-4-hydroxy-2-(methylcarbamoylamino)butanoic acid
CID 91507162
3-methoxy-2-[[3-(methylamino)-3-oxopropyl]carbamoylamino]propanoic acid
CID 81084969
(2R)-4-hydroxy-2-[2-(methylsulfamoyl)ethylcarbamoylamino]butanoic acid
CID 106340659
(2S)-4-hydroxy-2-[2-(methylsulfamoyl)ethylcarbamoylamino]butanoic acid
CID 114175731
4-hydroxy-2-(pent-3-ynylcarbamoylamino)butanoic acid
CID 116644911
2-methyl-4-[[3-(methylamino)-3-oxopropyl]carbamoylamino]butanoic acid
CID 80541843
(2S)-4-hydroxy-2-(2-sulfamoylethylcarbamoylamino)butanoic acid
CID 107826259
(2S)-2-(but-3-enylcarbamoylamino)-4-hydroxybutanoic acid
CID 107828972
(2S)-4-hydroxy-2-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]butanoic acid
CID 107827554
(2R)-2-[2-[ethyl(methyl)amino]ethylcarbamoylamino]-4-hydroxybutanoic acid
CID 107827546
(2S)-4-hydroxy-2-(4-methoxybutylcarbamoylamino)butanoic acid
CID 107827216
(2R)-4-hydroxy-2-(3-methylsulfonylpropylcarbamoylamino)butanoic acid
CID 107827205

Frequently Asked Questions

What is the IUPAC name of (2S)-4-hydroxy-2-[[3-(methylamino)-3-oxopropyl]carbamoylamino]butanoic acid?
The IUPAC name of (2S)-4-hydroxy-2-[[3-(methylamino)-3-oxopropyl]carbamoylamino]butanoic acid (CID 107827283) is (2S)-4-hydroxy-2-[[3-(methylamino)-3-oxopropyl]carbamoylamino]butanoic acid.
What is the SMILES notation for (2S)-4-hydroxy-2-[[3-(methylamino)-3-oxopropyl]carbamoylamino]butanoic acid?
The canonical SMILES for (2S)-4-hydroxy-2-[[3-(methylamino)-3-oxopropyl]carbamoylamino]butanoic acid is CNC(=O)CCNC(=O)N[C@@H](CCO)C(=O)O.
What is the InChIKey of (2S)-4-hydroxy-2-[[3-(methylamino)-3-oxopropyl]carbamoylamino]butanoic acid?
The InChIKey is OIQWCKOKZCIUMA-LURJTMIESA-N. The full InChI is InChI=1S/C9H17N3O5/c1-10-7(14)2-4-11-9(17)12-6(3-5-13)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)-4-hydroxy-2-[[3-(methylamino)-3-oxopropyl]carbamoylamino]butanoic acid?
(2S)-4-hydroxy-2-[[3-(methylamino)-3-oxopropyl]carbamoylamino]butanoic acid has a molecular weight of 247.25 g/mol, XLogP of -1.74, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-hydroxy-2-[[3-(methylamino)-3-oxopropyl]carbamoylamino]butanoic acid is sourced from PubChem (CID 107827283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).