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

C14H24N6O7S — CID 134253741

IUPAC(2S)-2-[[(1S)-3-amino-1-[5-[(1S)-1-amino-2-cyclopropylethyl]-1,3,4-oxadiazol-2-yl]-3-oxopropyl]sulfamoylamino]-3-hydroxybutanoic acid
SMILESCC(O)[C@H](NS(=O)(=O)N[C@@H](CC(N)=O)c1nnc([C@@H](N)CC2CC2)o1)C(=O)O
InChIInChI=1S/C14H24N6O7S/c1-6(21)11(14(23)24)20-28(25,26)19-9(5-10(16)22)13-18-17-12(27-13)8(15)4-7-2-3-7/h6-9,11,19-21H,2-5,15H2,1H3,(H2,16,22)(H,23,24)/t6?,8-,9-,11-/m0/s1
InChIKeyXXNRKZMXIIXWPK-IVCAWBQRSA-N
MW420.45 g/mol
LogP-1.96
Rot. Bonds12

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

(2S)-2-[[(1S)-3-amino-1-[5-[(1S)-1-amino-2-cyclopropylethyl]-1,3,4-oxadiazol-2-yl]-3-oxopropyl]sulfamoylamino]-3-hydroxybutanoic acid (PubChem CID 134253741) has the molecular formula C14H24N6O7S and a molecular weight of 420.45 g/mol. Its IUPAC name is (2S)-2-[[(1S)-3-amino-1-[5-[(1S)-1-amino-2-cyclopropylethyl]-1,3,4-oxadiazol-2-yl]-3-oxopropyl]sulfamoylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-3-amino-1-[5-[(1S)-1-amino-2-cyclopropylethyl]-1,3,4-oxadiazol-2-yl]-3-oxopropyl]sulfamoylamino]-3-hydroxybutanoic acid
PubChem CID134253741
Molecular FormulaC14H24N6O7S
Molecular Weight420.45 g/mol
Exact Mass420.14
IUPAC Name(2S)-2-[[(1S)-3-amino-1-[5-[(1S)-1-amino-2-cyclopropylethyl]-1,3,4-oxadiazol-2-yl]-3-oxopropyl]sulfamoylamino]-3-hydroxybutanoic acid
SMILESCC(O)[C@H](NS(=O)(=O)N[C@@H](CC(N)=O)c1nnc([C@@H](N)CC2CC2)o1)C(=O)O
InChIInChI=1S/C14H24N6O7S/c1-6(21)11(14(23)24)20-28(25,26)19-9(5-10(16)22)13-18-17-12(27-13)8(15)4-7-2-3-7/h6-9,11,19-21H,2-5,15H2,1H3,(H2,16,22)(H,23,24)/t6?,8-,9-,11-/m0/s1
InChIKeyXXNRKZMXIIXWPK-IVCAWBQRSA-N
XLogP-1.96
TPSA223.76 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.45
LogP ≤ 5-1.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[[(1S)-3-amino-1-[5-[(1S)-1-amino-2-cyclopropylethyl]-1,3,4-oxadiazol-2-yl]-3-oxopropyl]sulfamoylamino]-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-[(1S)-1-amino-2-cyclopropylethyl]-1,3,4-oxadiazol-2-yl]-3-oxopropyl]sulfamoylamino]-3-hydroxybutanoic acid?
The IUPAC name of (2S)-2-[[(1S)-3-amino-1-[5-[(1S)-1-amino-2-cyclopropylethyl]-1,3,4-oxadiazol-2-yl]-3-oxopropyl]sulfamoylamino]-3-hydroxybutanoic acid (CID 134253741) is (2S)-2-[[(1S)-3-amino-1-[5-[(1S)-1-amino-2-cyclopropylethyl]-1,3,4-oxadiazol-2-yl]-3-oxopropyl]sulfamoylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S)-2-[[(1S)-3-amino-1-[5-[(1S)-1-amino-2-cyclopropylethyl]-1,3,4-oxadiazol-2-yl]-3-oxopropyl]sulfamoylamino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S)-2-[[(1S)-3-amino-1-[5-[(1S)-1-amino-2-cyclopropylethyl]-1,3,4-oxadiazol-2-yl]-3-oxopropyl]sulfamoylamino]-3-hydroxybutanoic acid is CC(O)[C@H](NS(=O)(=O)N[C@@H](CC(N)=O)c1nnc([C@@H](N)CC2CC2)o1)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-3-amino-1-[5-[(1S)-1-amino-2-cyclopropylethyl]-1,3,4-oxadiazol-2-yl]-3-oxopropyl]sulfamoylamino]-3-hydroxybutanoic acid?
The InChIKey is XXNRKZMXIIXWPK-IVCAWBQRSA-N. The full InChI is InChI=1S/C14H24N6O7S/c1-6(21)11(14(23)24)20-28(25,26)19-9(5-10(16)22)13-18-17-12(27-13)8(15)4-7-2-3-7/h6-9,11,19-21H,2-5,15H2,1H3,(H2,16,22)(H,23,24)/t6?,8-,9-,11-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-3-amino-1-[5-[(1S)-1-amino-2-cyclopropylethyl]-1,3,4-oxadiazol-2-yl]-3-oxopropyl]sulfamoylamino]-3-hydroxybutanoic acid?
(2S)-2-[[(1S)-3-amino-1-[5-[(1S)-1-amino-2-cyclopropylethyl]-1,3,4-oxadiazol-2-yl]-3-oxopropyl]sulfamoylamino]-3-hydroxybutanoic acid has a molecular weight of 420.45 g/mol, XLogP of -1.96, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-3-amino-1-[5-[(1S)-1-amino-2-cyclopropylethyl]-1,3,4-oxadiazol-2-yl]-3-oxopropyl]sulfamoylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 134253741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).