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

C16H28N6O8 — CID 134358097

IUPAC(2S)-2-[[(1S)-3-amino-1-[5-[bis(2-methoxyethyl)amino]-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid
SMILESCOCCN(CCOC)c1nnc([C@H](CC(N)=O)NC(=O)N[C@H](C(=O)O)C(C)O)o1
InChIInChI=1S/C16H28N6O8/c1-9(23)12(14(25)26)19-15(27)18-10(8-11(17)24)13-20-21-16(30-13)22(4-6-28-2)5-7-29-3/h9-10,12,23H,4-8H2,1-3H3,(H2,17,24)(H,25,26)(H2,18,19,27)/t9?,10-,12-/m0/s1
InChIKeyMGZWXCSBWFKGAZ-CIZBPJNJSA-N
MW432.43 g/mol
LogP-1.78
Rot. Bonds14

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

(2S)-2-[[(1S)-3-amino-1-[5-[bis(2-methoxyethyl)amino]-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid (PubChem CID 134358097) has the molecular formula C16H28N6O8 and a molecular weight of 432.43 g/mol. Its IUPAC name is (2S)-2-[[(1S)-3-amino-1-[5-[bis(2-methoxyethyl)amino]-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-3-amino-1-[5-[bis(2-methoxyethyl)amino]-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid
PubChem CID134358097
Molecular FormulaC16H28N6O8
Molecular Weight432.43 g/mol
Exact Mass432.20
IUPAC Name(2S)-2-[[(1S)-3-amino-1-[5-[bis(2-methoxyethyl)amino]-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid
SMILESCOCCN(CCOC)c1nnc([C@H](CC(N)=O)NC(=O)N[C@H](C(=O)O)C(C)O)o1
InChIInChI=1S/C16H28N6O8/c1-9(23)12(14(25)26)19-15(27)18-10(8-11(17)24)13-20-21-16(30-13)22(4-6-28-2)5-7-29-3/h9-10,12,23H,4-8H2,1-3H3,(H2,17,24)(H,25,26)(H2,18,19,27)/t9?,10-,12-/m0/s1
InChIKeyMGZWXCSBWFKGAZ-CIZBPJNJSA-N
XLogP-1.78
TPSA202.37 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.43
LogP ≤ 5-1.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (2S)-2-[[(1S)-3-amino-1-[5-[bis(2-methoxyethyl)amino]-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid with MolForge

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Related Compounds

(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-[[(1S)-3-amino-1-[5-(azepan-1-yl)-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid
CID 134255549
2-[[(1S)-3-amino-1-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid
CID 134255531
(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
2-[[(1S)-3-amino-1-[3-[(1S)-1-aminoethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid
CID 134260286
(2S)-2-[[(1S)-3-amino-3-oxo-1-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)propyl]carbamoylamino]-3-hydroxybutanoic acid
CID 122542131
(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-[[(1S)-3-amino-1-[3-(1-amino-2-methylbutyl)-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid
CID 134260316
(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
(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-[[5-(1,3-diamino-3-oxopropyl)-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]-3-hydroxybutanoic acid;methanol
CID 144802821

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-3-amino-1-[5-[bis(2-methoxyethyl)amino]-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid?
The IUPAC name of (2S)-2-[[(1S)-3-amino-1-[5-[bis(2-methoxyethyl)amino]-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid (CID 134358097) is (2S)-2-[[(1S)-3-amino-1-[5-[bis(2-methoxyethyl)amino]-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S)-2-[[(1S)-3-amino-1-[5-[bis(2-methoxyethyl)amino]-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S)-2-[[(1S)-3-amino-1-[5-[bis(2-methoxyethyl)amino]-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid is COCCN(CCOC)c1nnc([C@H](CC(N)=O)NC(=O)N[C@H](C(=O)O)C(C)O)o1.
What is the InChIKey of (2S)-2-[[(1S)-3-amino-1-[5-[bis(2-methoxyethyl)amino]-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid?
The InChIKey is MGZWXCSBWFKGAZ-CIZBPJNJSA-N. The full InChI is InChI=1S/C16H28N6O8/c1-9(23)12(14(25)26)19-15(27)18-10(8-11(17)24)13-20-21-16(30-13)22(4-6-28-2)5-7-29-3/h9-10,12,23H,4-8H2,1-3H3,(H2,17,24)(H,25,26)(H2,18,19,27)/t9?,10-,12-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-3-amino-1-[5-[bis(2-methoxyethyl)amino]-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid?
(2S)-2-[[(1S)-3-amino-1-[5-[bis(2-methoxyethyl)amino]-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid has a molecular weight of 432.43 g/mol, XLogP of -1.78, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-3-amino-1-[5-[bis(2-methoxyethyl)amino]-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 134358097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).