2-[[5-(1,3-diamino-3-oxopropyl)-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]-3-hydroxybutanoic acid;methanol

C12H22N6O7 — CID 144802821

IUPAC2-[[5-(1,3-diamino-3-oxopropyl)-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]-3-hydroxybutanoic acid;methanol
SMILESCC(O)C(NC(=O)NCc1nnc(C(N)CC(N)=O)o1)C(=O)O.CO
InChIInChI=1S/C11H18N6O6.CH4O/c1-4(18)8(10(20)21)15-11(22)14-3-7-16-17-9(23-7)5(12)2-6(13)19;1-2/h4-5,8,18H,2-3,12H2,1H3,(H2,13,19)(H,20,21)(H2,14,15,22);2H,1H3
InChIKeyCMINBLNFGICHGB-UHFFFAOYSA-N
MW362.34 g/mol
LogP-2.81
Rot. Bonds8

About 2-[[5-(1,3-diamino-3-oxopropyl)-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]-3-hydroxybutanoic acid;methanol

2-[[5-(1,3-diamino-3-oxopropyl)-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]-3-hydroxybutanoic acid;methanol (PubChem CID 144802821) has the molecular formula C12H22N6O7 and a molecular weight of 362.34 g/mol. Its IUPAC name is 2-[[5-(1,3-diamino-3-oxopropyl)-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]-3-hydroxybutanoic acid;methanol.

Molecular Properties

Compound Name2-[[5-(1,3-diamino-3-oxopropyl)-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]-3-hydroxybutanoic acid;methanol
PubChem CID144802821
Molecular FormulaC12H22N6O7
Molecular Weight362.34 g/mol
Exact Mass362.15
IUPAC Name2-[[5-(1,3-diamino-3-oxopropyl)-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]-3-hydroxybutanoic acid;methanol
SMILESCC(O)C(NC(=O)NCc1nnc(C(N)CC(N)=O)o1)C(=O)O.CO
InChIInChI=1S/C11H18N6O6.CH4O/c1-4(18)8(10(20)21)15-11(22)14-3-7-16-17-9(23-7)5(12)2-6(13)19;1-2/h4-5,8,18H,2-3,12H2,1H3,(H2,13,19)(H,20,21)(H2,14,15,22);2H,1H3
InChIKeyCMINBLNFGICHGB-UHFFFAOYSA-N
XLogP-2.81
TPSA226.92 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.34
LogP ≤ 5-2.81
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

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Related Compounds

(2S)-2-[[5-[(1S)-3-acetamido-1-amino-4-(diaminomethylideneamino)butyl]-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]-3-hydroxybutanoic acid
CID 145150985
2-[[5-[(1S)-1-amino-2-carboxyethyl]-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]butanedioic acid
CID 145150980
2-[[5-(1-amino-3-methylbutyl)-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]-3-hydroxypropanoic acid
CID 145150988
acetic acid;(2S)-2-[[5-[(1S)-1-amino-2-hydroxyethyl]-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]-3-hydroxypropanoic acid
CID 144802833
(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
2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid
CID 123498855
2-[[5-(1-amino-2-hydroxypropyl)-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]acetic acid
CID 134525926
2-[[3-(1-amino-2-hydroxypropyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid
CID 123295543
(2S)-2-[[(1S)-1-[5-[(1S)-1,4-diamino-4-oxobutyl]-1,3,4-oxadiazol-2-yl]-2-hydroxyethyl]carbamoylamino]-3-hydroxybutanoic acid
CID 134386040
2-[[(2S)-1-[5-[(1S)-1-amino-2-hydroxyethyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamoylamino]-3-hydroxybutanoic acid
CID 134258063
2-[[5-[(1S)-1-amino-2-hydroxyethyl]-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]-3-hydroxybutanoic acid
CID 134525894
2-[[(1S)-3-amino-1-[3-[(1S)-1-aminoethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid
CID 134260286

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1,3-diamino-3-oxopropyl)-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]-3-hydroxybutanoic acid;methanol?
The IUPAC name of 2-[[5-(1,3-diamino-3-oxopropyl)-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]-3-hydroxybutanoic acid;methanol (CID 144802821) is 2-[[5-(1,3-diamino-3-oxopropyl)-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]-3-hydroxybutanoic acid;methanol.
What is the SMILES notation for 2-[[5-(1,3-diamino-3-oxopropyl)-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]-3-hydroxybutanoic acid;methanol?
The canonical SMILES for 2-[[5-(1,3-diamino-3-oxopropyl)-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]-3-hydroxybutanoic acid;methanol is CC(O)C(NC(=O)NCc1nnc(C(N)CC(N)=O)o1)C(=O)O.CO.
What is the InChIKey of 2-[[5-(1,3-diamino-3-oxopropyl)-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]-3-hydroxybutanoic acid;methanol?
The InChIKey is CMINBLNFGICHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N6O6.CH4O/c1-4(18)8(10(20)21)15-11(22)14-3-7-16-17-9(23-7)5(12)2-6(13)19;1-2/h4-5,8,18H,2-3,12H2,1H3,(H2,13,19)(H,20,21)(H2,14,15,22);2H,1H3.
What are the key properties of 2-[[5-(1,3-diamino-3-oxopropyl)-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]-3-hydroxybutanoic acid;methanol?
2-[[5-(1,3-diamino-3-oxopropyl)-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]-3-hydroxybutanoic acid;methanol has a molecular weight of 362.34 g/mol, XLogP of -2.81, 8 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1,3-diamino-3-oxopropyl)-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]-3-hydroxybutanoic acid;methanol is sourced from PubChem (CID 144802821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).