(3S)-3-amino-4-[ethyl-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]amino]-4-oxobutanoic acid

C13H22N4O4 — CID 46995340

IUPAC(3S)-3-amino-4-[ethyl-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]amino]-4-oxobutanoic acid
SMILESCCN(Cc1noc(CC(C)C)n1)C(=O)[C@@H](N)CC(=O)O
InChIInChI=1S/C13H22N4O4/c1-4-17(13(20)9(14)6-12(18)19)7-10-15-11(21-16-10)5-8(2)3/h8-9H,4-7,14H2,1-3H3,(H,18,19)/t9-/m0/s1
InChIKeyACOZSBASTZAPCT-VIFPVBQESA-N
MW298.34 g/mol
LogP0.42
Rot. Bonds8

About (3S)-3-amino-4-[ethyl-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]amino]-4-oxobutanoic acid

(3S)-3-amino-4-[ethyl-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]amino]-4-oxobutanoic acid (PubChem CID 46995340) has the molecular formula C13H22N4O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is (3S)-3-amino-4-[ethyl-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[ethyl-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]amino]-4-oxobutanoic acid
PubChem CID46995340
Molecular FormulaC13H22N4O4
Molecular Weight298.34 g/mol
Exact Mass298.16
IUPAC Name(3S)-3-amino-4-[ethyl-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]amino]-4-oxobutanoic acid
SMILESCCN(Cc1noc(CC(C)C)n1)C(=O)[C@@H](N)CC(=O)O
InChIInChI=1S/C13H22N4O4/c1-4-17(13(20)9(14)6-12(18)19)7-10-15-11(21-16-10)5-8(2)3/h8-9H,4-7,14H2,1-3H3,(H,18,19)/t9-/m0/s1
InChIKeyACOZSBASTZAPCT-VIFPVBQESA-N
XLogP0.42
TPSA122.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[ethyl-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-[ethyl-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]amino]-4-oxobutanoic acid (CID 46995340) is (3S)-3-amino-4-[ethyl-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[ethyl-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[ethyl-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]amino]-4-oxobutanoic acid is CCN(Cc1noc(CC(C)C)n1)C(=O)[C@@H](N)CC(=O)O.
What is the InChIKey of (3S)-3-amino-4-[ethyl-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]amino]-4-oxobutanoic acid?
The InChIKey is ACOZSBASTZAPCT-VIFPVBQESA-N. The full InChI is InChI=1S/C13H22N4O4/c1-4-17(13(20)9(14)6-12(18)19)7-10-15-11(21-16-10)5-8(2)3/h8-9H,4-7,14H2,1-3H3,(H,18,19)/t9-/m0/s1.
What are the key properties of (3S)-3-amino-4-[ethyl-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]amino]-4-oxobutanoic acid?
(3S)-3-amino-4-[ethyl-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]amino]-4-oxobutanoic acid has a molecular weight of 298.34 g/mol, XLogP of 0.42, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[ethyl-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 46995340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).