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

C16H17F2N5O6 — CID 122542152

IUPAC(2S)-2-[[(1S)-3-amino-1-[5-(2,5-difluorophenyl)-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(-c2cc(F)ccc2F)o1)C(=O)O
InChIInChI=1S/C16H17F2N5O6/c1-6(24)12(15(26)27)21-16(28)20-10(5-11(19)25)14-23-22-13(29-14)8-4-7(17)2-3-9(8)18/h2-4,6,10,12,24H,5H2,1H3,(H2,19,25)(H,26,27)(H2,20,21,28)/t6?,10-,12-/m0/s1
InChIKeyDPERCCNIEIZESH-NFSJAGHYSA-N
MW413.34 g/mol
LogP0.06
Rot. Bonds8

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

(2S)-2-[[(1S)-3-amino-1-[5-(2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid (PubChem CID 122542152) has the molecular formula C16H17F2N5O6 and a molecular weight of 413.34 g/mol. Its IUPAC name is (2S)-2-[[(1S)-3-amino-1-[5-(2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-3-amino-1-[5-(2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid
PubChem CID122542152
Molecular FormulaC16H17F2N5O6
Molecular Weight413.34 g/mol
Exact Mass413.11
IUPAC Name(2S)-2-[[(1S)-3-amino-1-[5-(2,5-difluorophenyl)-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(-c2cc(F)ccc2F)o1)C(=O)O
InChIInChI=1S/C16H17F2N5O6/c1-6(24)12(15(26)27)21-16(28)20-10(5-11(19)25)14-23-22-13(29-14)8-4-7(17)2-3-9(8)18/h2-4,6,10,12,24H,5H2,1H3,(H2,19,25)(H,26,27)(H2,20,21,28)/t6?,10-,12-/m0/s1
InChIKeyDPERCCNIEIZESH-NFSJAGHYSA-N
XLogP0.06
TPSA180.67 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.34
LogP ≤ 50.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-3-amino-1-[5-(2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid?
The IUPAC name of (2S)-2-[[(1S)-3-amino-1-[5-(2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid (CID 122542152) is (2S)-2-[[(1S)-3-amino-1-[5-(2,5-difluorophenyl)-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-(2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S)-2-[[(1S)-3-amino-1-[5-(2,5-difluorophenyl)-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(-c2cc(F)ccc2F)o1)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-3-amino-1-[5-(2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid?
The InChIKey is DPERCCNIEIZESH-NFSJAGHYSA-N. The full InChI is InChI=1S/C16H17F2N5O6/c1-6(24)12(15(26)27)21-16(28)20-10(5-11(19)25)14-23-22-13(29-14)8-4-7(17)2-3-9(8)18/h2-4,6,10,12,24H,5H2,1H3,(H2,19,25)(H,26,27)(H2,20,21,28)/t6?,10-,12-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-3-amino-1-[5-(2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid?
(2S)-2-[[(1S)-3-amino-1-[5-(2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid has a molecular weight of 413.34 g/mol, XLogP of 0.06, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-3-amino-1-[5-(2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 122542152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).