(3S)-3-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-[[benzyl(ethyl)carbamoyl]amino]propanamide

C17H24N6O4 — CID 122541647

IUPAC(3S)-3-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-[[benzyl(ethyl)carbamoyl]amino]propanamide
SMILESCCN(Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)c1nc([C@@H](N)CO)no1
InChIInChI=1S/C17H24N6O4/c1-2-23(9-11-6-4-3-5-7-11)17(26)20-13(8-14(19)25)16-21-15(22-27-16)12(18)10-24/h3-7,12-13,24H,2,8-10,18H2,1H3,(H2,19,25)(H,20,26)/t12-,13-/m0/s1
InChIKeyQXGZJFBWLLGTOX-STQMWFEESA-N
MW376.42 g/mol
LogP0.21
Rot. Bonds9

About (3S)-3-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-[[benzyl(ethyl)carbamoyl]amino]propanamide

(3S)-3-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-[[benzyl(ethyl)carbamoyl]amino]propanamide (PubChem CID 122541647) has the molecular formula C17H24N6O4 and a molecular weight of 376.42 g/mol. Its IUPAC name is (3S)-3-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-[[benzyl(ethyl)carbamoyl]amino]propanamide.

Molecular Properties

Compound Name(3S)-3-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-[[benzyl(ethyl)carbamoyl]amino]propanamide
PubChem CID122541647
Molecular FormulaC17H24N6O4
Molecular Weight376.42 g/mol
Exact Mass376.19
IUPAC Name(3S)-3-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-[[benzyl(ethyl)carbamoyl]amino]propanamide
SMILESCCN(Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)c1nc([C@@H](N)CO)no1
InChIInChI=1S/C17H24N6O4/c1-2-23(9-11-6-4-3-5-7-11)17(26)20-13(8-14(19)25)16-21-15(22-27-16)12(18)10-24/h3-7,12-13,24H,2,8-10,18H2,1H3,(H2,19,25)(H,20,26)/t12-,13-/m0/s1
InChIKeyQXGZJFBWLLGTOX-STQMWFEESA-N
XLogP0.21
TPSA160.60 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 50.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

1-benzyl-3-[(1S)-1-[3-[(2S)-butan-2-yl]-1,2,4-oxadiazol-5-yl]-3-oxobutyl]-1-ethylurea
CID 134259414
(2S)-2-[[3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxypropanoic acid
CID 146393861
(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
(2S)-2-[[(1S)-3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]heptanoic acid
CID 157069455
(2S)-5-amino-2-[[3-amino-1-[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-5-oxopentanoic acid
CID 166862589
(2S)-2-[[(1S)-3-amino-1-[3-[(1S)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 122541644
3-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-(butylsulfonylamino)propanamide
CID 166862727
2-amino-N-benzyl-N-ethylbutanediamide
CID 54928160
(2R)-2-[[benzyl(ethyl)carbamoyl]amino]-3-methylbutanoic acid
CID 79010087
2-[[(1S)-3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxybutanamide
CID 134260292
2-[[(1S)-3-amino-1-[3-[(1S)-1-aminoethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid
CID 134260286
(2R)-2-[[ethyl(pyridin-4-ylmethyl)carbamoyl]amino]-3-hydroxypropanoic acid
CID 80756242

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-[[benzyl(ethyl)carbamoyl]amino]propanamide?
The IUPAC name of (3S)-3-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-[[benzyl(ethyl)carbamoyl]amino]propanamide (CID 122541647) is (3S)-3-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-[[benzyl(ethyl)carbamoyl]amino]propanamide.
What is the SMILES notation for (3S)-3-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-[[benzyl(ethyl)carbamoyl]amino]propanamide?
The canonical SMILES for (3S)-3-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-[[benzyl(ethyl)carbamoyl]amino]propanamide is CCN(Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)c1nc([C@@H](N)CO)no1.
What is the InChIKey of (3S)-3-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-[[benzyl(ethyl)carbamoyl]amino]propanamide?
The InChIKey is QXGZJFBWLLGTOX-STQMWFEESA-N. The full InChI is InChI=1S/C17H24N6O4/c1-2-23(9-11-6-4-3-5-7-11)17(26)20-13(8-14(19)25)16-21-15(22-27-16)12(18)10-24/h3-7,12-13,24H,2,8-10,18H2,1H3,(H2,19,25)(H,20,26)/t12-,13-/m0/s1.
What are the key properties of (3S)-3-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-[[benzyl(ethyl)carbamoyl]amino]propanamide?
(3S)-3-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-[[benzyl(ethyl)carbamoyl]amino]propanamide has a molecular weight of 376.42 g/mol, XLogP of 0.21, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-[[benzyl(ethyl)carbamoyl]amino]propanamide is sourced from PubChem (CID 122541647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).