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

C10H16N4O4 — CID 106404555

IUPAC(2S)-3-methyl-2-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]butanoic acid
SMILESCC(C)[C@H](NC(=O)NCCc1ncon1)C(=O)O
InChIInChI=1S/C10H16N4O4/c1-6(2)8(9(15)16)13-10(17)11-4-3-7-12-5-18-14-7/h5-6,8H,3-4H2,1-2H3,(H,15,16)(H2,11,13,17)/t8-/m0/s1
InChIKeyYZNXZQHRPQMMRK-QMMMGPOBSA-N
MW256.26 g/mol
LogP0.02
Rot. Bonds6

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

(2S)-3-methyl-2-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]butanoic acid (PubChem CID 106404555) has the molecular formula C10H16N4O4 and a molecular weight of 256.26 g/mol. Its IUPAC name is (2S)-3-methyl-2-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]butanoic acid
PubChem CID106404555
Molecular FormulaC10H16N4O4
Molecular Weight256.26 g/mol
Exact Mass256.12
IUPAC Name(2S)-3-methyl-2-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]butanoic acid
SMILESCC(C)[C@H](NC(=O)NCCc1ncon1)C(=O)O
InChIInChI=1S/C10H16N4O4/c1-6(2)8(9(15)16)13-10(17)11-4-3-7-12-5-18-14-7/h5-6,8H,3-4H2,1-2H3,(H,15,16)(H2,11,13,17)/t8-/m0/s1
InChIKeyYZNXZQHRPQMMRK-QMMMGPOBSA-N
XLogP0.02
TPSA117.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3R)-3-hydroxy-2-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]butanoic acid
CID 114184521
(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)-2-[2-(3,5-difluorophenyl)ethylcarbamoylamino]-3-methylbutanoic acid
CID 79009319
(2R)-3-(1H-imidazol-5-yl)-2-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]propanoic acid
CID 106404601
4-hydroxy-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]pentanamide
CID 106409914
(2S)-3-methyl-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid
CID 64523717
3-methyl-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid
CID 64526101
2,3-dimethyl-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]-4-oxobut-2-enoic acid
CID 106394755

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]butanoic acid (CID 106404555) is (2S)-3-methyl-2-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]butanoic acid is CC(C)[C@H](NC(=O)NCCc1ncon1)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]butanoic acid?
The InChIKey is YZNXZQHRPQMMRK-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H16N4O4/c1-6(2)8(9(15)16)13-10(17)11-4-3-7-12-5-18-14-7/h5-6,8H,3-4H2,1-2H3,(H,15,16)(H2,11,13,17)/t8-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]butanoic acid?
(2S)-3-methyl-2-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]butanoic acid has a molecular weight of 256.26 g/mol, XLogP of 0.02, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]butanoic acid is sourced from PubChem (CID 106404555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).