2-[[(1S)-4-amino-1-[3-[(1R,2R)-1-amino-2-hydroxypropyl]-1,2,4-oxadiazol-5-yl]-4-oxobutyl]carbamoylamino]acetic acid

C12H20N6O6 — CID 134344726

IUPAC2-[[(1S)-4-amino-1-[3-[(1R,2R)-1-amino-2-hydroxypropyl]-1,2,4-oxadiazol-5-yl]-4-oxobutyl]carbamoylamino]acetic acid
SMILESC[C@@H](O)[C@H](N)c1noc([C@H](CCC(N)=O)NC(=O)NCC(=O)O)n1
InChIInChI=1S/C12H20N6O6/c1-5(19)9(14)10-17-11(24-18-10)6(2-3-7(13)20)16-12(23)15-4-8(21)22/h5-6,9,19H,2-4,14H2,1H3,(H2,13,20)(H,21,22)(H2,15,16,23)/t5-,6+,9+/m1/s1
InChIKeyGXKPEUZALQPOBI-JHEQGTHGSA-N
MW344.33 g/mol
LogP-1.86
Rot. Bonds9

About 2-[[(1S)-4-amino-1-[3-[(1R,2R)-1-amino-2-hydroxypropyl]-1,2,4-oxadiazol-5-yl]-4-oxobutyl]carbamoylamino]acetic acid

2-[[(1S)-4-amino-1-[3-[(1R,2R)-1-amino-2-hydroxypropyl]-1,2,4-oxadiazol-5-yl]-4-oxobutyl]carbamoylamino]acetic acid (PubChem CID 134344726) has the molecular formula C12H20N6O6 and a molecular weight of 344.33 g/mol. Its IUPAC name is 2-[[(1S)-4-amino-1-[3-[(1R,2R)-1-amino-2-hydroxypropyl]-1,2,4-oxadiazol-5-yl]-4-oxobutyl]carbamoylamino]acetic acid.

Molecular Properties

Compound Name2-[[(1S)-4-amino-1-[3-[(1R,2R)-1-amino-2-hydroxypropyl]-1,2,4-oxadiazol-5-yl]-4-oxobutyl]carbamoylamino]acetic acid
PubChem CID134344726
Molecular FormulaC12H20N6O6
Molecular Weight344.33 g/mol
Exact Mass344.14
IUPAC Name2-[[(1S)-4-amino-1-[3-[(1R,2R)-1-amino-2-hydroxypropyl]-1,2,4-oxadiazol-5-yl]-4-oxobutyl]carbamoylamino]acetic acid
SMILESC[C@@H](O)[C@H](N)c1noc([C@H](CCC(N)=O)NC(=O)NCC(=O)O)n1
InChIInChI=1S/C12H20N6O6/c1-5(19)9(14)10-17-11(24-18-10)6(2-3-7(13)20)16-12(23)15-4-8(21)22/h5-6,9,19H,2-4,14H2,1H3,(H2,13,20)(H,21,22)(H2,15,16,23)/t5-,6+,9+/m1/s1
InChIKeyGXKPEUZALQPOBI-JHEQGTHGSA-N
XLogP-1.86
TPSA206.69 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
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

2-[[(1S)-4-amino-1-[3-[(1R,2S)-1-amino-2-hydroxypropyl]-1,2,4-oxadiazol-5-yl]-4-oxobutyl]carbamoylamino]acetic acid
CID 134344768
2-[[4-amino-1-[3-(1-amino-2-hydroxypropyl)-1,2,4-oxadiazol-5-yl]-4-oxobutyl]carbamoylamino]-3-hydroxypropanoic acid
CID 123521802
2-[[3-(1-amino-2-hydroxypropyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]acetic acid
CID 142301306
[2-[[(1S)-4-amino-1-[3-[(1S)-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]-4-oxobutyl]carbamoylamino]acetyl]oxidanium
CID 148713687
2-[[(1R)-3-amino-1-[3-(aminomethyl)-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]acetic acid
CID 134423829
2-[[4-amino-1-[5-(1-amino-2-hydroxypropyl)-1,2-oxazol-3-yl]-4-oxobutyl]carbamoylamino]-3-hydroxybutanoic acid
CID 175236147
2-[[(1S)-3-amino-1-[3-[(1S)-1-aminoethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid
CID 134260286
2-[[(1S)-3-amino-1-[3-(1-amino-2-methylbutyl)-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid
CID 134260316
(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
2-[[3-(1-amino-2-hydroxypropyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid
CID 123295543
(4S)-4-[(2-acetylpyrrolidine-1-carbonyl)amino]-4-[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]butanoic acid;(4S)-4-[3-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-5-yl]-4-(2-oxopropylcarbamoylamino)butanoic acid
CID 167604346
(2S)-5-amino-2-[[3-amino-1-[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-5-oxopentanoic acid
CID 166862589

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-4-amino-1-[3-[(1R,2R)-1-amino-2-hydroxypropyl]-1,2,4-oxadiazol-5-yl]-4-oxobutyl]carbamoylamino]acetic acid?
The IUPAC name of 2-[[(1S)-4-amino-1-[3-[(1R,2R)-1-amino-2-hydroxypropyl]-1,2,4-oxadiazol-5-yl]-4-oxobutyl]carbamoylamino]acetic acid (CID 134344726) is 2-[[(1S)-4-amino-1-[3-[(1R,2R)-1-amino-2-hydroxypropyl]-1,2,4-oxadiazol-5-yl]-4-oxobutyl]carbamoylamino]acetic acid.
What is the SMILES notation for 2-[[(1S)-4-amino-1-[3-[(1R,2R)-1-amino-2-hydroxypropyl]-1,2,4-oxadiazol-5-yl]-4-oxobutyl]carbamoylamino]acetic acid?
The canonical SMILES for 2-[[(1S)-4-amino-1-[3-[(1R,2R)-1-amino-2-hydroxypropyl]-1,2,4-oxadiazol-5-yl]-4-oxobutyl]carbamoylamino]acetic acid is C[C@@H](O)[C@H](N)c1noc([C@H](CCC(N)=O)NC(=O)NCC(=O)O)n1.
What is the InChIKey of 2-[[(1S)-4-amino-1-[3-[(1R,2R)-1-amino-2-hydroxypropyl]-1,2,4-oxadiazol-5-yl]-4-oxobutyl]carbamoylamino]acetic acid?
The InChIKey is GXKPEUZALQPOBI-JHEQGTHGSA-N. The full InChI is InChI=1S/C12H20N6O6/c1-5(19)9(14)10-17-11(24-18-10)6(2-3-7(13)20)16-12(23)15-4-8(21)22/h5-6,9,19H,2-4,14H2,1H3,(H2,13,20)(H,21,22)(H2,15,16,23)/t5-,6+,9+/m1/s1.
What are the key properties of 2-[[(1S)-4-amino-1-[3-[(1R,2R)-1-amino-2-hydroxypropyl]-1,2,4-oxadiazol-5-yl]-4-oxobutyl]carbamoylamino]acetic acid?
2-[[(1S)-4-amino-1-[3-[(1R,2R)-1-amino-2-hydroxypropyl]-1,2,4-oxadiazol-5-yl]-4-oxobutyl]carbamoylamino]acetic acid has a molecular weight of 344.33 g/mol, XLogP of -1.86, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-4-amino-1-[3-[(1R,2R)-1-amino-2-hydroxypropyl]-1,2,4-oxadiazol-5-yl]-4-oxobutyl]carbamoylamino]acetic acid is sourced from PubChem (CID 134344726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).