2-[[(1S)-3-amino-1-[3-[(1S)-1-aminoethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid

C12H20N6O6 — CID 134260286

IUPAC2-[[(1S)-3-amino-1-[3-[(1S)-1-aminoethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid
SMILESCC(O)C(NC(=O)N[C@@H](CC(N)=O)c1nc([C@H](C)N)no1)C(=O)O
InChIInChI=1S/C12H20N6O6/c1-4(13)9-17-10(24-18-9)6(3-7(14)20)15-12(23)16-8(5(2)19)11(21)22/h4-6,8,19H,3,13H2,1-2H3,(H2,14,20)(H,21,22)(H2,15,16,23)/t4-,5?,6-,8?/m0/s1
InChIKeyKXLAGIXLDWBMIN-WINOBCFKSA-N
MW344.33 g/mol
LogP-1.86
Rot. Bonds8

About 2-[[(1S)-3-amino-1-[3-[(1S)-1-aminoethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid

2-[[(1S)-3-amino-1-[3-[(1S)-1-aminoethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid (PubChem CID 134260286) has the molecular formula C12H20N6O6 and a molecular weight of 344.33 g/mol. Its IUPAC name is 2-[[(1S)-3-amino-1-[3-[(1S)-1-aminoethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[[(1S)-3-amino-1-[3-[(1S)-1-aminoethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid
PubChem CID134260286
Molecular FormulaC12H20N6O6
Molecular Weight344.33 g/mol
Exact Mass344.14
IUPAC Name2-[[(1S)-3-amino-1-[3-[(1S)-1-aminoethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid
SMILESCC(O)C(NC(=O)N[C@@H](CC(N)=O)c1nc([C@H](C)N)no1)C(=O)O
InChIInChI=1S/C12H20N6O6/c1-4(13)9-17-10(24-18-9)6(3-7(14)20)15-12(23)16-8(5(2)19)11(21)22/h4-6,8,19H,3,13H2,1-2H3,(H2,14,20)(H,21,22)(H2,15,16,23)/t4-,5?,6-,8?/m0/s1
InChIKeyKXLAGIXLDWBMIN-WINOBCFKSA-N
XLogP-1.86
TPSA206.69 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.33
LogP ≤ 5-1.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

(2R,3R)-2-[[(1S)-3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid
CID 155529077
2-[[(1S)-3-amino-1-[3-[(1R)-1-amino-2-sulfanylethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid
CID 134258067
2-[[(1S)-3-amino-1-[3-(1-amino-2-methylbutyl)-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid
CID 134260316
2-[[(1S)-3-amino-1-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid
CID 134256204
2-[[3-amino-1-[3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid
CID 175259457
(2S)-2-[[(1S)-3-amino-1-[5-[(1R)-1-amino-2-methylsulfanylethyl]-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid
CID 122535593
(2R)-2-[[(1S)-3-amino-1-[3-[(2,3-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid
CID 134354842
2-[[(1S)-3-amino-1-[5-(azepan-1-yl)-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid
CID 134255549
(2S)-2-[[3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxypropanoic acid
CID 146393861
2-[[[3-amino-1-[3-(1-amino-2-methylsulfanylethyl)-1,2,4-oxadiazol-5-yl]-3-oxopropyl]amino]sulfanylamino]-3-hydroxybutanoic acid
CID 166862835
(2S)-2-[[(2S)-5-amino-2-[[(1S)-3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-5-oxopentanoyl]amino]-3-methylbutanoic acid
CID 134260520
(2S)-2-[[(1S)-3-amino-1-[5-(1,2,4-oxadiazol-5-yl)-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid
CID 122542136

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-3-amino-1-[3-[(1S)-1-aminoethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[[(1S)-3-amino-1-[3-[(1S)-1-aminoethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid (CID 134260286) is 2-[[(1S)-3-amino-1-[3-[(1S)-1-aminoethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[[(1S)-3-amino-1-[3-[(1S)-1-aminoethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[[(1S)-3-amino-1-[3-[(1S)-1-aminoethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid is CC(O)C(NC(=O)N[C@@H](CC(N)=O)c1nc([C@H](C)N)no1)C(=O)O.
What is the InChIKey of 2-[[(1S)-3-amino-1-[3-[(1S)-1-aminoethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid?
The InChIKey is KXLAGIXLDWBMIN-WINOBCFKSA-N. The full InChI is InChI=1S/C12H20N6O6/c1-4(13)9-17-10(24-18-9)6(3-7(14)20)15-12(23)16-8(5(2)19)11(21)22/h4-6,8,19H,3,13H2,1-2H3,(H2,14,20)(H,21,22)(H2,15,16,23)/t4-,5?,6-,8?/m0/s1.
What are the key properties of 2-[[(1S)-3-amino-1-[3-[(1S)-1-aminoethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid?
2-[[(1S)-3-amino-1-[3-[(1S)-1-aminoethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid has a molecular weight of 344.33 g/mol, XLogP of -1.86, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-3-amino-1-[3-[(1S)-1-aminoethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 134260286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).