(2S,3R)-3-hydroxy-2-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]butanoic acid

C9H14N4O5 — CID 114184521

IUPAC(2S,3R)-3-hydroxy-2-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]butanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)NCCc1ncon1)C(=O)O
InChIInChI=1S/C9H14N4O5/c1-5(14)7(8(15)16)12-9(17)10-3-2-6-11-4-18-13-6/h4-5,7,14H,2-3H2,1H3,(H,15,16)(H2,10,12,17)/t5-,7+/m1/s1
InChIKeyHLIHRMCDXJQBAP-VDTYLAMSSA-N
MW258.23 g/mol
LogP-1.25
Rot. Bonds6

About (2S,3R)-3-hydroxy-2-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]butanoic acid

(2S,3R)-3-hydroxy-2-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]butanoic acid (PubChem CID 114184521) has the molecular formula C9H14N4O5 and a molecular weight of 258.23 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-2-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]butanoic acid
PubChem CID114184521
Molecular FormulaC9H14N4O5
Molecular Weight258.23 g/mol
Exact Mass258.10
IUPAC Name(2S,3R)-3-hydroxy-2-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]butanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)NCCc1ncon1)C(=O)O
InChIInChI=1S/C9H14N4O5/c1-5(14)7(8(15)16)12-9(17)10-3-2-6-11-4-18-13-6/h4-5,7,14H,2-3H2,1H3,(H,15,16)(H2,10,12,17)/t5-,7+/m1/s1
InChIKeyHLIHRMCDXJQBAP-VDTYLAMSSA-N
XLogP-1.25
TPSA137.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.23
LogP ≤ 5-1.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-3-methyl-2-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]butanoic acid
CID 106404555
(2R)-4-methylsulfanyl-2-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]butanoic acid
CID 106404594
1-[2-(1,2,4-oxadiazol-3-yl)ethyl]-3-propylurea
CID 106395850
2-[[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]methyl]butanoic acid
CID 106404733
(2R)-5-amino-2-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]-5-oxopentanoic acid
CID 106404544
2-chloro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]propanamide
CID 106395575
(2R)-3-(1H-imidazol-5-yl)-2-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]propanoic acid
CID 106404601
3-hydroxy-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid
CID 64530002
2-[2-(4-chlorophenyl)ethylcarbamoylamino]-3-hydroxybutanoic acid
CID 61380462
2,3-dimethyl-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]-4-oxobut-2-enoic acid
CID 106394755
(2S)-2-amino-3-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]pentanamide
CID 106397686
2-hydroxy-2-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]propanamide
CID 106509755

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-2-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]butanoic acid?
The IUPAC name of (2S,3R)-3-hydroxy-2-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]butanoic acid (CID 114184521) is (2S,3R)-3-hydroxy-2-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]butanoic acid.
What is the SMILES notation for (2S,3R)-3-hydroxy-2-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]butanoic acid?
The canonical SMILES for (2S,3R)-3-hydroxy-2-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]butanoic acid is C[C@@H](O)[C@H](NC(=O)NCCc1ncon1)C(=O)O.
What is the InChIKey of (2S,3R)-3-hydroxy-2-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]butanoic acid?
The InChIKey is HLIHRMCDXJQBAP-VDTYLAMSSA-N. The full InChI is InChI=1S/C9H14N4O5/c1-5(14)7(8(15)16)12-9(17)10-3-2-6-11-4-18-13-6/h4-5,7,14H,2-3H2,1H3,(H,15,16)(H2,10,12,17)/t5-,7+/m1/s1.
What are the key properties of (2S,3R)-3-hydroxy-2-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]butanoic acid?
(2S,3R)-3-hydroxy-2-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]butanoic acid has a molecular weight of 258.23 g/mol, XLogP of -1.25, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-2-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]butanoic acid is sourced from PubChem (CID 114184521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).