(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

C12H15N7O7 — CID 122542136

IUPAC(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
SMILESCC(O)[C@H](NC(=O)N[C@@H](CC(N)=O)c1nnc(-c2ncno2)o1)C(=O)O
InChIInChI=1S/C12H15N7O7/c1-4(20)7(11(22)23)17-12(24)16-5(2-6(13)21)8-18-19-10(25-8)9-14-3-15-26-9/h3-5,7,20H,2H2,1H3,(H2,13,21)(H,22,23)(H2,16,17,24)/t4?,5-,7-/m0/s1
InChIKeyMDWRVVLWQCKJCN-JUZNGCLZSA-N
MW369.29 g/mol
LogP-1.83
Rot. Bonds8

About (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

(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 (PubChem CID 122542136) has the molecular formula C12H15N7O7 and a molecular weight of 369.29 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID122542136
Molecular FormulaC12H15N7O7
Molecular Weight369.29 g/mol
Exact Mass369.10
IUPAC Name(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
SMILESCC(O)[C@H](NC(=O)N[C@@H](CC(N)=O)c1nnc(-c2ncno2)o1)C(=O)O
InChIInChI=1S/C12H15N7O7/c1-4(20)7(11(22)23)17-12(24)16-5(2-6(13)21)8-18-19-10(25-8)9-14-3-15-26-9/h3-5,7,20H,2H2,1H3,(H2,13,21)(H,22,23)(H2,16,17,24)/t4?,5-,7-/m0/s1
InChIKeyMDWRVVLWQCKJCN-JUZNGCLZSA-N
XLogP-1.83
TPSA219.59 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.29
LogP ≤ 5-1.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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Related Compounds

(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)-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-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid
CID 134255531
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-[3-[(1S)-1-aminoethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid
CID 134260286
(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
(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
(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
2-[[(1S)-3-amino-1-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid
CID 134256204
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-(1,2,4-oxadiazol-5-yl)-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(O)[C@H](NC(=O)N[C@@H](CC(N)=O)c1nnc(-c2ncno2)o1)C(=O)O.
What is the InChIKey of (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?
The InChIKey is MDWRVVLWQCKJCN-JUZNGCLZSA-N. The full InChI is InChI=1S/C12H15N7O7/c1-4(20)7(11(22)23)17-12(24)16-5(2-6(13)21)8-18-19-10(25-8)9-14-3-15-26-9/h3-5,7,20H,2H2,1H3,(H2,13,21)(H,22,23)(H2,16,17,24)/t4?,5-,7-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 369.29 g/mol, XLogP of -1.83, 8 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-(1,2,4-oxadiazol-5-yl)-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 122542136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).