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

C13H22N6O7 — CID 123521802

IUPAC2-[[4-amino-1-[3-(1-amino-2-hydroxypropyl)-1,2,4-oxadiazol-5-yl]-4-oxobutyl]carbamoylamino]-3-hydroxypropanoic acid
SMILESCC(O)C(N)c1noc(C(CCC(N)=O)NC(=O)NC(CO)C(=O)O)n1
InChIInChI=1S/C13H22N6O7/c1-5(21)9(15)10-18-11(26-19-10)6(2-3-8(14)22)16-13(25)17-7(4-20)12(23)24/h5-7,9,20-21H,2-4,15H2,1H3,(H2,14,22)(H,23,24)(H2,16,17,25)
InChIKeyMEERSPFPHVOWMA-UHFFFAOYSA-N
MW374.35 g/mol
LogP-2.50
Rot. Bonds10

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

2-[[4-amino-1-[3-(1-amino-2-hydroxypropyl)-1,2,4-oxadiazol-5-yl]-4-oxobutyl]carbamoylamino]-3-hydroxypropanoic acid (PubChem CID 123521802) has the molecular formula C13H22N6O7 and a molecular weight of 374.35 g/mol. Its IUPAC name is 2-[[4-amino-1-[3-(1-amino-2-hydroxypropyl)-1,2,4-oxadiazol-5-yl]-4-oxobutyl]carbamoylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[[4-amino-1-[3-(1-amino-2-hydroxypropyl)-1,2,4-oxadiazol-5-yl]-4-oxobutyl]carbamoylamino]-3-hydroxypropanoic acid
PubChem CID123521802
Molecular FormulaC13H22N6O7
Molecular Weight374.35 g/mol
Exact Mass374.15
IUPAC Name2-[[4-amino-1-[3-(1-amino-2-hydroxypropyl)-1,2,4-oxadiazol-5-yl]-4-oxobutyl]carbamoylamino]-3-hydroxypropanoic acid
SMILESCC(O)C(N)c1noc(C(CCC(N)=O)NC(=O)NC(CO)C(=O)O)n1
InChIInChI=1S/C13H22N6O7/c1-5(21)9(15)10-18-11(26-19-10)6(2-3-8(14)22)16-13(25)17-7(4-20)12(23)24/h5-7,9,20-21H,2-4,15H2,1H3,(H2,14,22)(H,23,24)(H2,16,17,25)
InChIKeyMEERSPFPHVOWMA-UHFFFAOYSA-N
XLogP-2.50
TPSA226.92 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.35
LogP ≤ 5-2.50
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

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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-[[(1S)-4-amino-1-[3-[(1R,2R)-1-amino-2-hydroxypropyl]-1,2,4-oxadiazol-5-yl]-4-oxobutyl]carbamoylamino]acetic acid
CID 134344726
(2S)-2-[[(1S)-4-amino-1-[5-(1-amino-2-methylbutyl)-1,3,4-oxadiazol-2-yl]-4-oxobutyl]carbamoylamino]-3-hydroxypropanoic acid
CID 134258124
(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
(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-[[(1R)-4-amino-1-[5-[(1S)-1-amino-2-hydroxyethyl]-1,2-oxazol-3-yl]-4-oxobutyl]carbamoylamino]-3-hydroxypropanoic acid
CID 175236304
(2R)-2-[[(1R)-3-amino-1-[5-[(2R)-1-amino-2-hydroxypropyl]-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxypropanoic acid
CID 129027395
(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
(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-[[4-amino-1-[5-(1-amino-2-hydroxypropyl)-1,2-oxazol-3-yl]-4-oxobutyl]carbamoylamino]-3-hydroxybutanoic acid
CID 175236147
(2S)-2-[[(1S)-3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]heptanoic acid
CID 157069455
(2S)-2-[[(1S)-3-amino-1-[3-[(1S)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 122541644

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-1-[3-(1-amino-2-hydroxypropyl)-1,2,4-oxadiazol-5-yl]-4-oxobutyl]carbamoylamino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[[4-amino-1-[3-(1-amino-2-hydroxypropyl)-1,2,4-oxadiazol-5-yl]-4-oxobutyl]carbamoylamino]-3-hydroxypropanoic acid (CID 123521802) is 2-[[4-amino-1-[3-(1-amino-2-hydroxypropyl)-1,2,4-oxadiazol-5-yl]-4-oxobutyl]carbamoylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[[4-amino-1-[3-(1-amino-2-hydroxypropyl)-1,2,4-oxadiazol-5-yl]-4-oxobutyl]carbamoylamino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[[4-amino-1-[3-(1-amino-2-hydroxypropyl)-1,2,4-oxadiazol-5-yl]-4-oxobutyl]carbamoylamino]-3-hydroxypropanoic acid is CC(O)C(N)c1noc(C(CCC(N)=O)NC(=O)NC(CO)C(=O)O)n1.
What is the InChIKey of 2-[[4-amino-1-[3-(1-amino-2-hydroxypropyl)-1,2,4-oxadiazol-5-yl]-4-oxobutyl]carbamoylamino]-3-hydroxypropanoic acid?
The InChIKey is MEERSPFPHVOWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N6O7/c1-5(21)9(15)10-18-11(26-19-10)6(2-3-8(14)22)16-13(25)17-7(4-20)12(23)24/h5-7,9,20-21H,2-4,15H2,1H3,(H2,14,22)(H,23,24)(H2,16,17,25).
What are the key properties of 2-[[4-amino-1-[3-(1-amino-2-hydroxypropyl)-1,2,4-oxadiazol-5-yl]-4-oxobutyl]carbamoylamino]-3-hydroxypropanoic acid?
2-[[4-amino-1-[3-(1-amino-2-hydroxypropyl)-1,2,4-oxadiazol-5-yl]-4-oxobutyl]carbamoylamino]-3-hydroxypropanoic acid has a molecular weight of 374.35 g/mol, XLogP of -2.50, 10 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-1-[3-(1-amino-2-hydroxypropyl)-1,2,4-oxadiazol-5-yl]-4-oxobutyl]carbamoylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 123521802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).