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

C15H26N6O6 — CID 134260316

IUPAC2-[[(1S)-3-amino-1-[3-(1-amino-2-methylbutyl)-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid
SMILESCCC(C)C(N)c1noc([C@H](CC(N)=O)NC(=O)NC(C(=O)O)C(C)O)n1
InChIInChI=1S/C15H26N6O6/c1-4-6(2)10(17)12-20-13(27-21-12)8(5-9(16)23)18-15(26)19-11(7(3)22)14(24)25/h6-8,10-11,22H,4-5,17H2,1-3H3,(H2,16,23)(H,24,25)(H2,18,19,26)/t6?,7?,8-,10?,11?/m0/s1
InChIKeyDRTUWGUIWOGLHO-DBXUXRSQSA-N
MW386.41 g/mol
LogP-0.83
Rot. Bonds10

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

2-[[(1S)-3-amino-1-[3-(1-amino-2-methylbutyl)-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid (PubChem CID 134260316) has the molecular formula C15H26N6O6 and a molecular weight of 386.41 g/mol. Its IUPAC name is 2-[[(1S)-3-amino-1-[3-(1-amino-2-methylbutyl)-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[[(1S)-3-amino-1-[3-(1-amino-2-methylbutyl)-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid
PubChem CID134260316
Molecular FormulaC15H26N6O6
Molecular Weight386.41 g/mol
Exact Mass386.19
IUPAC Name2-[[(1S)-3-amino-1-[3-(1-amino-2-methylbutyl)-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid
SMILESCCC(C)C(N)c1noc([C@H](CC(N)=O)NC(=O)NC(C(=O)O)C(C)O)n1
InChIInChI=1S/C15H26N6O6/c1-4-6(2)10(17)12-20-13(27-21-12)8(5-9(16)23)18-15(26)19-11(7(3)22)14(24)25/h6-8,10-11,22H,4-5,17H2,1-3H3,(H2,16,23)(H,24,25)(H2,18,19,26)/t6?,7?,8-,10?,11?/m0/s1
InChIKeyDRTUWGUIWOGLHO-DBXUXRSQSA-N
XLogP-0.83
TPSA206.69 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.41
LogP ≤ 5-0.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[(1S)-3-amino-1-[3-[(1S)-1-aminoethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid
CID 134260286
(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-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid
CID 134256204
(2S)-2-[[(1S)-1-[3-[(1S)-1-amino-3-hydroxypropyl]-1,2,4-oxadiazol-5-yl]-2-methylbutyl]carbamoylamino]-3-hydroxybutanoic acid
CID 155117745
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
(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
(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
(2S,3S)-2-[[(1S)-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-4-oxo-4-(propylamino)butyl]carbamoylamino]-3-hydroxybutanoic acid
CID 171345121
(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
2-[[4-amino-1-[3-(1-amino-2-hydroxypropyl)-1,2,4-oxadiazol-5-yl]-4-oxobutyl]carbamoylamino]-3-hydroxypropanoic acid
CID 123521802

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-3-amino-1-[3-(1-amino-2-methylbutyl)-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[[(1S)-3-amino-1-[3-(1-amino-2-methylbutyl)-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid (CID 134260316) is 2-[[(1S)-3-amino-1-[3-(1-amino-2-methylbutyl)-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[[(1S)-3-amino-1-[3-(1-amino-2-methylbutyl)-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[[(1S)-3-amino-1-[3-(1-amino-2-methylbutyl)-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid is CCC(C)C(N)c1noc([C@H](CC(N)=O)NC(=O)NC(C(=O)O)C(C)O)n1.
What is the InChIKey of 2-[[(1S)-3-amino-1-[3-(1-amino-2-methylbutyl)-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid?
The InChIKey is DRTUWGUIWOGLHO-DBXUXRSQSA-N. The full InChI is InChI=1S/C15H26N6O6/c1-4-6(2)10(17)12-20-13(27-21-12)8(5-9(16)23)18-15(26)19-11(7(3)22)14(24)25/h6-8,10-11,22H,4-5,17H2,1-3H3,(H2,16,23)(H,24,25)(H2,18,19,26)/t6?,7?,8-,10?,11?/m0/s1.
What are the key properties of 2-[[(1S)-3-amino-1-[3-(1-amino-2-methylbutyl)-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid?
2-[[(1S)-3-amino-1-[3-(1-amino-2-methylbutyl)-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid has a molecular weight of 386.41 g/mol, XLogP of -0.83, 10 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-(1-amino-2-methylbutyl)-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 134260316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).